H-Gly-Cys(1)-Pro-Arg-Ile-Leu-Met-Arg-Cys(2)-Lys-Gln-Asp-Ser-Asp-Cys(3)-Leu-Ala-Gly-Cys(1)-Val-Cys(2)-Gly-Pro-Asn-Gly-Phe-Cys(3)-Gly-OH
PubChem CID: 155513700
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| Compound Synonyms | CHEMBL4439163 |
|---|---|
| Topological Polar Surface Area | 1340.0 |
| Hydrogen Bond Donor Count | 39.0 |
| Heavy Atom Count | 196.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | 2-[(1R,6R,12S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42S,45S,48R,53R,56S,62S,65S,74R,77S,85S,88S)-6-[(2-aminoacetyl)amino]-33-(4-aminobutyl)-62-(2-amino-2-oxoethyl)-36-(3-amino-3-oxopropyl)-56-benzyl-18-[(2S)-butan-2-yl]-15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-53-(carboxymethylcarbamoyl)-42-(hydroxymethyl)-85-methyl-21,88-bis(2-methylpropyl)-24-(2-methylsulfanylethyl)-7,13,16,19,22,25,28,31,34,37,40,43,46,55,58,61,64,70,73,76,79,81,84,87,90-pentacosaoxo-77-propan-2-yl-3,4,50,51,92,93-hexathia-8,14,17,20,23,26,29,32,35,38,41,44,47,54,57,60,63,69,72,75,78,80,83,86,89-pentacosazapentacyclo[46.31.11.430,74.08,12.065,69]tetranonacontan-39-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -14.0 |
| Molecular Formula | C116H185N37O36S7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZVQGPUSYMIGKQ-RDWLLRERSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | 0.201 |
| Rotatable Bond Count | 41.0 |
| Logd | 3.975 |
| Compound Name | H-Gly-Cys(1)-Pro-Arg-Ile-Leu-Met-Arg-Cys(2)-Lys-Gln-Asp-Ser-Asp-Cys(3)-Leu-Ala-Gly-Cys(1)-Val-Cys(2)-Gly-Pro-Asn-Gly-Phe-Cys(3)-Gly-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2897.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2896.18 |
| Hydrogen Bond Acceptor Count | 47.0 |
| Molecular Weight | 2898.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.632230661224433 |
| Inchi | InChI=1S/C116H185N37O36S7/c1-11-58(8)91-113(188)144-67(38-56(4)5)102(177)138-65(30-36-190-10)99(174)135-62(24-17-32-125-115(121)122)97(172)147-76-52-194-192-50-74-94(169)129-46-86(160)152-34-19-26-79(152)110(185)143-69(40-82(120)156)93(168)128-45-84(158)132-68(39-60-21-13-12-14-22-60)103(178)146-73(95(170)130-47-89(165)166)49-191-195-53-77(148-105(180)71(42-88(163)164)142-106(181)72(48-154)145-104(179)70(41-87(161)162)141-98(173)64(28-29-81(119)155)137-96(171)61(136-107(76)182)23-15-16-31-117)108(183)140-66(37-55(2)3)101(176)131-59(9)92(167)127-44-85(159)133-75(109(184)150-90(57(6)7)112(187)149-74)51-193-196-54-78(134-83(157)43-118)114(189)153-35-20-27-80(153)111(186)139-63(100(175)151-91)25-18-33-126-116(123)124/h12-14,21-22,55-59,61-80,90-91,154H,11,15-20,23-54,117-118H2,1-10H3,(H2,119,155)(H2,120,156)(H,127,167)(H,128,168)(H,129,169)(H,130,170)(H,131,176)(H,132,158)(H,133,159)(H,134,157)(H,135,174)(H,136,182)(H,137,171)(H,138,177)(H,139,186)(H,140,183)(H,141,173)(H,142,181)(H,143,185)(H,144,188)(H,145,179)(H,146,178)(H,147,172)(H,148,180)(H,149,187)(H,150,184)(H,151,175)(H,161,162)(H,163,164)(H,165,166)(H4,121,122,125)(H4,123,124,126)/t58-,59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,90-,91-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N3)C(C)C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CCC(=O)N)CC(=O)O)CO)CC(=O)O)C(=O)NCC(=O)O)CC6=CC=CC=C6)CC(=O)N)CCCNC(=N)N)CCSC)CC(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients