C109H168N32O28 — CID 175900013
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 175900013) has the molecular formula C109H168N32O28 and a molecular weight of 2374.74 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175900013 |
| Molecular Formula | C109H168N32O28 |
| Molecular Weight | 2374.74 g/mol |
| Exact Mass | 2373.27 |
| IUPAC Name | (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[2-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| InChI | InChI=1S/C109H168N32O28/c1-62(2)52-77(99(161)132-75(42-44-88(149)150)97(159)130-73(39-24-50-122-109(118)119)96(158)139-82(60-143)102(164)133-76(36-18-21-47-112)105(167)141-51-25-40-84(141)104(166)124-58-86(146)126-69(34-16-19-45-110)92(154)138-81(106(168)169)56-67-32-14-7-15-33-67)134-103(165)83(61-144)140-101(163)80(55-66-30-12-6-13-31-66)136-95(157)72(38-23-49-121-108(116)117)129-93(155)71(37-22-48-120-107(114)115)131-100(162)79(54-65-28-10-5-11-29-65)137-98(160)74(41-43-87(147)148)127-89(151)63(3)125-85(145)57-123-91(153)78(53-64-26-8-4-9-27-64)135-94(156)70(35-17-20-46-111)128-90(152)68(113)59-142/h4-15,26-33,62-63,68-84,142-144H,16-25,34-61,110-113H2,1-3H3,(H,123,153)(H,124,166)(H,125,145)(H,126,146)(H,127,151)(H,128,152)(H,129,155)(H,130,159)(H,131,162)(H,132,161)(H,133,164)(H,134,165)(H,135,156)(H,136,157)(H,137,160)(H,138,154)(H,139,158)(H,140,163)(H,147,148)(H,149,150)(H,168,169)(H4,114,115,120)(H4,116,117,121)(H4,118,119,122)/t63-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1 |
| InChIKey | QLLGIPSYANSPBF-CIGVXESYSA-N |
| XLogP | -9.70 |
| TPSA | 1006.48 Ų |
| H-Bond Donors | 37 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 169 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2374.74 |
| LogP ≤ 5 | -9.70 |
| H-Bond Donors ≤ 5 | 37 |
| H-Bond Acceptors ≤ 10 | 32 |
| 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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