methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C88H119N19O20S2 — CID 90967920

About methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 90967920) has the molecular formula C88H119N19O20S2 and a molecular weight of 1827.17 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 90967920
• Molecular Formula: C88H119N19O20S2
• Molecular Weight: 1827.17 g/mol
• Exact Mass: 1825.83
• IUPAC Name: methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: CNC(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(=NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21
• InChI: InChI=1S/C88H119N19O20S2/c1-56-44-58(3)80(59(4)45-56)128(120,121)102-69(85(118)124-10)52-98-82(115)66-54-106(71-48-62(18-20-64(71)78(66)113)50-100-87-96-34-38-104(87)8)36-12-28-90-74(109)24-26-76(111)93-31-15-41-126-40-14-30-92-73(108)23-22-68(89-7)84(117)95-33-17-43-127-42-16-32-94-77(112)27-25-75(110)91-29-13-37-107-55-67(79(114)65-21-19-63(49-72(65)107)51-101-88-97-35-39-105(88)9)83(116)99-53-70(86(119)125-11)103-129(122,123)81-60(5)46-57(2)47-61(81)6/h18-21,34-35,38-39,44-49,54-55,68-69,89,102H,12-17,22-33,36-37,40-43,50-53H2,1-11H3,(H,90,109)(H,91,110)(H,92,108)(H,93,111)(H,94,112)(H,95,117)(H,96,100)(H,97,101)(H,98,115)(H,99,116)/t68?,69-/m0/s1
• InChIKey: MTGOSDXFMXFVHG-DLSSZJRNSA-N
• XLogP: 3.54
• TPSA: 512.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 54
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.17
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 90967920) is methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CNC(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21)C(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(=NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)OC)c(=O)c2ccc(CNc3nccn3C)cc21.

What is the InChIKey of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is MTGOSDXFMXFVHG-DLSSZJRNSA-N. The full InChI is InChI=1S/C88H119N19O20S2/c1-56-44-58(3)80(59(4)45-56)128(120,121)102-69(85(118)124-10)52-98-82(115)66-54-106(71-48-62(18-20-64(71)78(66)113)50-100-87-96-34-38-104(87)8)36-12-28-90-74(109)24-26-76(111)93-31-15-41-126-40-14-30-92-73(108)23-22-68(89-7)84(117)95-33-17-43-127-42-16-32-94-77(112)27-25-75(110)91-29-13-37-107-55-67(79(114)65-21-19-63(49-72(65)107)51-101-88-97-35-39-105(88)9)83(116)99-53-70(86(119)125-11)103-129(122,123)81-60(5)46-57(2)47-61(81)6/h18-21,34-35,38-39,44-49,54-55,68-69,89,102H,12-17,22-33,36-37,40-43,50-53H2,1-11H3,(H,90,109)(H,91,110)(H,92,108)(H,93,111)(H,94,112)(H,95,117)(H,96,100)(H,97,101)(H,98,115)(H,99,116)/t68?,69-/m0/s1.

What are the key properties of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 1827.17 g/mol, XLogP of 3.54, 54 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-(methylamino)-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 90967920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).