C102H160N24O27S — CID 177449429
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 177449429) has the molecular formula C102H160N24O27S and a molecular weight of 2186.61 g/mol. Its IUPAC name is (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
| Compound Name | (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 177449429 |
| Molecular Formula | C102H160N24O27S |
| Molecular Weight | 2186.61 g/mol |
| Exact Mass | 2185.16 |
| IUPAC Name | (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(=O)O |
| InChI | InChI=1S/C102H160N24O27S/c1-15-57(12)83(123-95(146)75-28-22-43-126(75)100(151)66(39-44-154-14)113-85(136)62(103)50-80(133)134)98(149)112-63(33-36-76(104)128)87(138)110-58(13)84(135)116-71(48-59-23-17-16-18-24-59)92(143)118-69(46-53(4)5)89(140)117-70(47-54(6)7)90(141)119-72(49-60-29-31-61(127)32-30-60)91(142)111-64(34-37-77(105)129)88(139)114-65(35-38-79(131)132)99(150)125-42-21-27-74(125)94(145)122-82(56(10)11)97(148)120-68(45-52(2)3)86(137)109-51-78(130)124-41-20-26-73(124)93(144)121-81(55(8)9)96(147)115-67(101(152)153)25-19-40-108-102(106)107/h16-18,23-24,29-32,52-58,62-75,81-83,127H,15,19-22,25-28,33-51,103H2,1-14H3,(H2,104,128)(H2,105,129)(H,109,137)(H,110,138)(H,111,142)(H,112,149)(H,113,136)(H,114,139)(H,115,147)(H,116,135)(H,117,140)(H,118,143)(H,119,141)(H,120,148)(H,121,144)(H,122,145)(H,123,146)(H,131,132)(H,133,134)(H,152,153)(H4,106,107,108)/t57-,58-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-/m0/s1 |
| InChIKey | VFGLVSFVDXLRBB-YDBUNGCJSA-N |
| XLogP | -3.13 |
| TPSA | 803.66 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.61 |
| LogP ≤ 5 | -3.13 |
| H-Bond Donors ≤ 5 | 25 |
| 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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