C100H149N31O23 — CID 172653423
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172653423) has the molecular formula C100H149N31O23 and a molecular weight of 2153.49 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 172653423 |
| Molecular Formula | C100H149N31O23 |
| Molecular Weight | 2153.49 g/mol |
| Exact Mass | 2152.14 |
| IUPAC Name | (4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O |
| InChI | InChI=1S/C100H149N31O23/c1-6-54(3)79(129-82(138)62(102)37-40-78(136)137)94(150)120-65(35-23-43-114-99(108)109)84(140)119-66(38-39-75(103)133)86(142)131-81(56(5)132)96(152)128-72(49-61-52-112-53-116-61)91(147)126-74(51-77(105)135)93(149)130-80(55(4)7-2)95(151)127-71(48-60-31-18-11-19-32-60)90(146)123-70(47-59-29-16-10-17-30-59)89(145)125-73(50-76(104)134)92(148)124-69(46-58-27-14-9-15-28-58)88(144)122-68(45-57-25-12-8-13-26-57)87(143)118-63(33-20-21-41-101)83(139)117-64(34-22-42-113-98(106)107)85(141)121-67(97(153)154)36-24-44-115-100(110)111/h8-19,25-32,52-56,62-74,79-81,132H,6-7,20-24,33-51,101-102H2,1-5H3,(H2,103,133)(H2,104,134)(H2,105,135)(H,112,116)(H,117,139)(H,118,143)(H,119,140)(H,120,150)(H,121,141)(H,122,144)(H,123,146)(H,124,148)(H,125,145)(H,126,147)(H,127,151)(H,128,152)(H,129,138)(H,130,149)(H,131,142)(H,136,137)(H,153,154)(H4,106,107,113)(H4,108,109,114)(H4,110,111,115)/t54-,55-,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-/m0/s1 |
| InChIKey | LJRRHQSZCUGGFV-FSAWFJDASA-N |
| XLogP | -7.12 |
| TPSA | 927.02 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2153.49 |
| LogP ≤ 5 | -7.12 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 27 |
| 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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