Hirudin (54-65) (desulfated)
PubChem CID: 16138839
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| Compound Synonyms | Hirudin (54-65) (desulfated), 113274-56-9, Hirudin (54-65), Hirudin (54-65, Hirudin (54-65) (desulfated) trifluoroacetate salt, Hirudin(54-65)(desulfated), CHEMBL411059, HY-P1636, AKOS025311601, DA-54005, CS-0066098 |
|---|---|
| Topological Polar Surface Area | 624.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 104.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C66H93N13O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNEKMMIWGPUTGR-SQJOKQRMSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.544 |
| Rotatable Bond Count | 47.0 |
| Logd | 5.244 |
| Compound Name | Hirudin (54-65) (desulfated) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1467.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1467.64 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.826207815384621 |
| Inchi | InChI=1S/C66H93N13O25/c1-5-34(4)55(78-59(96)41(21-26-53(89)90)71-56(93)38(18-23-50(83)84)72-61(98)44(29-35-10-7-6-8-11-35)77-63(100)46(31-54(91)92)69-49(82)32-67)65(102)79-27-9-12-47(79)64(101)73-40(20-25-52(87)88)57(94)70-39(19-24-51(85)86)58(95)76-45(30-36-13-15-37(80)16-14-36)62(99)75-43(28-33(2)3)60(97)74-42(66(103)104)17-22-48(68)81/h6-8,10-11,13-16,33-34,38-47,55,80H,5,9,12,17-32,67H2,1-4H3,(H2,68,81)(H,69,82)(H,70,94)(H,71,93)(H,72,98)(H,73,101)(H,74,97)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CN |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all