(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C96H129F6N23O37S4 — CID 157244270

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157244270) has the molecular formula C96H129F6N23O37S4 and a molecular weight of 2439.47 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157244270
• Molecular Formula: C96H129F6N23O37S4
• Molecular Weight: 2439.47 g/mol
• Exact Mass: 2437.77
• IUPAC Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)C(CS(O)(O)O)NC(=O)CC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C92H127N23O33S4.2C2HF3O2/c1-54-36-60(37-55(2)82(54)151(142,143)108-67(89(133)134)44-101-84(128)64-46-110(5)71-40-58(12-14-62(71)80(64)126)42-103-91-97-22-23-98-91)147-34-9-11-74(117)94-19-21-96-87(131)70(53-150(139,140)141)107-88(132)66(105-76(119)48-112-26-28-113(49-77(120)121)30-32-115(51-79(124)125)33-31-114(29-27-112)50-78(122)123)16-17-75(118)106-69(52-149(136,137)138)86(130)95-20-18-93-73(116)10-8-35-148-61-38-56(3)83(57(4)39-61)152(144,145)109-68(90(135)146-7)45-102-85(129)65-47-111(6)72-41-59(13-15-63(72)81(65)127)43-104-92-99-24-25-100-92;2*3-2(4,5)1(6)7/h12-15,22-25,36-41,46-47,66-70,108-109,136-141H,8-11,16-21,26-35,42-45,48-53H2,1-7H3,(H,93,116)(H,94,117)(H,95,130)(H,96,131)(H,101,128)(H,102,129)(H,105,119)(H,106,118)(H,107,132)(H,120,121)(H,122,123)(H,124,125)(H,133,134)(H2,97,98,103)(H2,99,100,104);2*(H,6,7)/t66-,67-,68-,69?,70?;;/m0../s1
• InChIKey: FTRAAOZBUABGIQ-QGJYFQIXSA-N
• XLogP: -0.39
• TPSA: 882.56 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 41
• Rotatable Bonds: 57
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.47
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 157244270) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is COC(=O)[C@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)C(CS(O)(O)O)NC(=O)CC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NC(CS(O)(O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FTRAAOZBUABGIQ-QGJYFQIXSA-N. The full InChI is InChI=1S/C92H127N23O33S4.2C2HF3O2/c1-54-36-60(37-55(2)82(54)151(142,143)108-67(89(133)134)44-101-84(128)64-46-110(5)71-40-58(12-14-62(71)80(64)126)42-103-91-97-22-23-98-91)147-34-9-11-74(117)94-19-21-96-87(131)70(53-150(139,140)141)107-88(132)66(105-76(119)48-112-26-28-113(49-77(120)121)30-32-115(51-79(124)125)33-31-114(29-27-112)50-78(122)123)16-17-75(118)106-69(52-149(136,137)138)86(130)95-20-18-93-73(116)10-8-35-148-61-38-56(3)83(57(4)39-61)152(144,145)109-68(90(135)146-7)45-102-85(129)65-47-111(6)72-41-59(13-15-63(72)81(65)127)43-104-92-99-24-25-100-92;2*3-2(4,5)1(6)7/h12-15,22-25,36-41,46-47,66-70,108-109,136-141H,8-11,16-21,26-35,42-45,48-53H2,1-7H3,(H,93,116)(H,94,117)(H,95,130)(H,96,131)(H,101,128)(H,102,129)(H,105,119)(H,106,118)(H,107,132)(H,120,121)(H,122,123)(H,124,125)(H,133,134)(H2,97,98,103)(H2,99,100,104);2*(H,6,7)/t66-,67-,68-,69?,70?;;/m0../s1.

What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2439.47 g/mol, XLogP of -0.39, 57 rotatable bonds, 27 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-[2-[[2-[[(2S)-5-[[1-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-(trihydroxy-λ4-sulfanyl)propanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157244270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).