C120H196N38O37 — CID 172641519
4-[[2-[[2-[[2-[[2-[[1-[5-amino-2-[[1-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[1-[2-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 172641519) has the molecular formula C120H196N38O37 and a molecular weight of 2763.12 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[1-[5-amino-2-[[1-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[1-[2-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
| Compound Name | 4-[[2-[[2-[[2-[[2-[[1-[5-amino-2-[[1-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[1-[2-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 172641519 |
| Molecular Formula | C120H196N38O37 |
| Molecular Weight | 2763.12 g/mol |
| Exact Mass | 2761.46 |
| IUPAC Name | 4-[[2-[[2-[[2-[[2-[[1-[5-amino-2-[[1-[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[1-[2-[[5-carbamimidamido-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCCC(NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc1cnc[nH]1)C(=O)O |
| InChI | InChI=1S/C120H196N38O37/c1-59(2)42-66(122)95(172)143-78(50-93(168)169)107(184)145-73(43-60(3)4)102(179)148-77(49-90(124)164)106(183)144-74(44-61(5)6)103(180)149-79(51-94(170)171)108(185)146-75(45-62(7)8)104(181)153-83(55-160)109(186)139-68(24-14-15-35-121)98(175)147-76(47-64-22-12-11-13-23-64)105(182)138-69(26-17-37-133-119(127)128)99(176)150-80(46-63(9)10)115(192)157-40-20-29-87(157)112(189)142-72(31-33-89(123)163)114(191)156-39-19-30-88(156)113(190)154-84(56-161)110(187)152-82(54-159)96(173)135-53-91(165)137-67(25-16-36-132-118(125)126)97(174)140-71(32-34-92(166)167)101(178)155-85(57-162)116(193)158-41-21-28-86(158)111(188)141-70(27-18-38-134-120(129)130)100(177)151-81(117(194)195)48-65-52-131-58-136-65/h11-13,22-23,52,58-63,66-88,159-162H,14-21,24-51,53-57,121-122H2,1-10H3,(H2,123,163)(H2,124,164)(H,131,136)(H,135,173)(H,137,165)(H,138,182)(H,139,186)(H,140,174)(H,141,188)(H,142,189)(H,143,172)(H,144,183)(H,145,184)(H,146,185)(H,147,175)(H,148,179)(H,149,180)(H,150,176)(H,151,177)(H,152,187)(H,153,181)(H,154,190)(H,155,178)(H,166,167)(H,168,169)(H,170,171)(H,194,195)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134) |
| InChIKey | FPVZIIUKVAIOMZ-UHFFFAOYSA-N |
| XLogP | -14.02 |
| TPSA | 1225.65 Ų |
| H-Bond Donors | 42 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 90 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2763.12 |
| LogP ≤ 5 | -14.02 |
| H-Bond Donors ≤ 5 | 42 |
| H-Bond Acceptors ≤ 10 | 39 |
| 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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