(2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C95H127F6N23O37S4 — CID 158697912

About (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158697912) has the molecular formula C95H127F6N23O37S4 and a molecular weight of 2425.44 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158697912
• Molecular Formula: C95H127F6N23O37S4
• Molecular Weight: 2425.44 g/mol
• Exact Mass: 2423.76
• IUPAC Name: (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(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)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C91H125N23O33S4.2C2HF3O2/c1-53-35-59(36-54(2)81(53)150(142,143)107-66(88(132)133)43-100-83(127)63-45-109(5)70-39-57(11-13-61(70)79(63)125)41-102-90-96-21-22-97-90)146-33-7-9-72(115)92-17-19-94-85(129)68(51-148(136,137)138)105-74(117)16-15-65(104-75(118)47-111-25-27-112(48-76(119)120)29-31-114(50-78(123)124)32-30-113(28-26-111)49-77(121)122)87(131)106-69(52-149(139,140)141)86(130)95-20-18-93-73(116)10-8-34-147-60-37-55(3)82(56(4)38-60)151(144,145)108-67(89(134)135)44-101-84(128)64-46-110(6)71-40-58(12-14-62(71)80(64)126)42-103-91-98-23-24-99-91;2*3-2(4,5)1(6)7/h11-14,21-24,35-40,45-46,65-69,107-108,136-141H,7-10,15-20,25-34,41-44,47-52H2,1-6H3,(H,92,115)(H,93,116)(H,94,129)(H,95,130)(H,100,127)(H,101,128)(H,104,118)(H,105,117)(H,106,131)(H,119,120)(H,121,122)(H,123,124)(H,132,133)(H,134,135)(H2,96,97,102)(H2,98,99,103);2*(H,6,7)/t65-,66-,67-,68?,69?;;/m0../s1
• InChIKey: TVEOVVICYQPNQU-OOKGEWQWSA-N
• XLogP: -0.48
• TPSA: 893.56 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 40
• Rotatable Bonds: 57
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2425.44
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 158697912) is (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is Cc1cc(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)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TVEOVVICYQPNQU-OOKGEWQWSA-N. The full InChI is InChI=1S/C91H125N23O33S4.2C2HF3O2/c1-53-35-59(36-54(2)81(53)150(142,143)107-66(88(132)133)43-100-83(127)63-45-109(5)70-39-57(11-13-61(70)79(63)125)41-102-90-96-21-22-97-90)146-33-7-9-72(115)92-17-19-94-85(129)68(51-148(136,137)138)105-74(117)16-15-65(104-75(118)47-111-25-27-112(48-76(119)120)29-31-114(50-78(123)124)32-30-113(28-26-111)49-77(121)122)87(131)106-69(52-149(139,140)141)86(130)95-20-18-93-73(116)10-8-34-147-60-37-55(3)82(56(4)38-60)151(144,145)108-67(89(134)135)44-101-84(128)64-46-110(6)71-40-58(12-14-62(71)80(64)126)42-103-91-98-23-24-99-91;2*3-2(4,5)1(6)7/h11-14,21-24,35-40,45-46,65-69,107-108,136-141H,7-10,15-20,25-34,41-44,47-52H2,1-6H3,(H,92,115)(H,93,116)(H,94,129)(H,95,130)(H,100,127)(H,101,128)(H,104,118)(H,105,117)(H,106,131)(H,119,120)(H,121,122)(H,123,124)(H,132,133)(H,134,135)(H2,96,97,102)(H2,98,99,103);2*(H,6,7)/t65-,66-,67-,68?,69?;;/m0../s1.

What are the key properties of (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2425.44 g/mol, XLogP of -0.48, 57 rotatable bonds, 28 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[2-[[2-[[(4S)-5-[[1-[2-[4-[4-[[(1S)-1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxo-3-(trihydroxy-λ4-sulfanyl)propan-2-yl]amino]-5-oxo-4-[[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]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158697912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).