C102H163N29O29 — CID 177495980
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 177495980) has the molecular formula C102H163N29O29 and a molecular weight of 2259.60 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 177495980 |
| Molecular Formula | C102H163N29O29 |
| Molecular Weight | 2259.60 g/mol |
| Exact Mass | 2258.22 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C |
| InChI | InChI=1S/C102H163N29O29/c1-14-52(8)79(128-87(146)63(34-37-73(104)136)117-90(149)69(47-74(105)137)125-97(156)81(57(13)134)129-92(151)68(46-59-27-19-16-20-28-59)124-96(155)80(56(12)133)126-75(138)48-113-93(152)70-31-23-42-131(70)99(158)77(106)55(11)132)95(154)119-62(33-36-72(103)135)84(143)115-53(9)82(141)114-54(10)83(142)121-67(45-58-25-17-15-18-26-58)89(148)116-60(29-21-39-111-101(107)108)85(144)120-64(35-38-76(139)140)98(157)130-41-24-32-71(130)94(153)118-61(30-22-40-112-102(109)110)86(145)122-65(43-49(2)3)88(147)123-66(44-50(4)5)91(150)127-78(51(6)7)100(159)160/h15-20,25-28,49-57,60-71,77-81,132-134H,14,21-24,29-48,106H2,1-13H3,(H2,103,135)(H2,104,136)(H2,105,137)(H,113,152)(H,114,141)(H,115,143)(H,116,148)(H,117,149)(H,118,153)(H,119,154)(H,120,144)(H,121,142)(H,122,145)(H,123,147)(H,124,155)(H,125,156)(H,126,138)(H,127,150)(H,128,146)(H,129,151)(H,139,140)(H,159,160)(H4,107,108,111)(H4,109,110,112)/t52-,53-,54-,55+,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-/m0/s1 |
| InChIKey | STLFLUGVRMMFFE-VYRYKWJNSA-N |
| XLogP | -9.49 |
| TPSA | 949.70 Ų |
| H-Bond Donors | 32 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2259.60 |
| LogP ≤ 5 | -9.49 |
| H-Bond Donors ≤ 5 | 32 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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