H-Arg-Leu-Tyr-Arg-Arg-Gly-Arg-Leu-Tyr-Arg-Arg-Asn-His-Val-OH
PubChem CID: 127036765
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| Compound Synonyms | CHEMBL3753868 |
|---|---|
| Topological Polar Surface Area | 925.0 |
| Hydrogen Bond Donor Count | 37.0 |
| Heavy Atom Count | 136.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -7.3 |
| Molecular Formula | C83H139N35O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPKJQIGOUHMKCY-IJCISTGUSA-N |
| Fcsp3 | 0.5662650602409639 |
| Logs | -1.967 |
| Rotatable Bond Count | 70.0 |
| Logd | -0.293 |
| Compound Name | H-Arg-Leu-Tyr-Arg-Arg-Gly-Arg-Leu-Tyr-Arg-Arg-Asn-His-Val-OH |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1914.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1914.1 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1915.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.38866240000001 |
| Inchi | InChI=1S/C83H139N35O18/c1-42(2)33-56(112-65(123)50(84)13-7-27-99-78(86)87)71(129)114-58(35-45-19-23-48(119)24-20-45)73(131)110-53(16-10-30-102-81(92)93)68(126)108-51(14-8-28-100-79(88)89)66(124)105-40-63(122)107-52(15-9-29-101-80(90)91)67(125)113-57(34-43(3)4)72(130)115-59(36-46-21-25-49(120)26-22-46)74(132)111-54(17-11-31-103-82(94)95)69(127)109-55(18-12-32-104-83(96)97)70(128)117-61(38-62(85)121)75(133)116-60(37-47-39-98-41-106-47)76(134)118-64(44(5)6)77(135)136/h19-26,39,41-44,50-61,64,119-120H,7-18,27-38,40,84H2,1-6H3,(H2,85,121)(H,98,106)(H,105,124)(H,107,122)(H,108,126)(H,109,127)(H,110,131)(H,111,132)(H,112,123)(H,113,125)(H,114,129)(H,115,130)(H,116,133)(H,117,128)(H,118,134)(H,135,136)(H4,86,87,99)(H4,88,89,100)(H4,90,91,101)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1 |
| Smiles | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)N |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients