(2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate

C65H96N13O21S2- — CID 91180009

About (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate

(2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate (PubChem CID 91180009) has the molecular formula C65H96N13O21S2- and a molecular weight of 1459.69 g/mol. Its IUPAC name is (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate
• PubChem CID: 91180009
• Molecular Formula: C65H96N13O21S2-
• Molecular Weight: 1459.69 g/mol
• Exact Mass: 1458.63
• IUPAC Name: (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OS(O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)[O-])c(C)c2)CC1.Cn1cc(C(=O)NC[C@H](N)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
• InChI: InChI=1S/C47H77N7O17S2.C18H20N6O4/c1-4-51-15-17-52(19-20-54(35-45(59)60)22-21-53(18-16-51)34-44(57)58)33-43(56)50-41(32-38-9-11-39(12-10-38)71-73(64,65)66)47(61)49-14-7-24-68-27-29-69-28-26-67-23-6-13-48-42(55)8-5-25-70-40-30-36(2)46(72(62)63)37(3)31-40;1-24-9-12(16(26)22-8-13(19)17(27)28)15(25)11-3-2-10(6-14(11)24)7-23-18-20-4-5-21-18/h9-12,30-31,41,64-66H,4-8,13-29,32-35H2,1-3H3,(H,48,55)(H,49,61)(H,50,56)(H,57,58)(H,59,60)(H,62,63);2-6,9,13H,7-8,19H2,1H3,(H,22,26)(H,27,28)(H2,20,21,23)/p-1/t41-;13-/m10/s1
• InChIKey: SXCBAMIPQDBSAM-GJSROOPWSA-M
• XLogP: 1.43
• TPSA: 476.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.69
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate?

The IUPAC name of (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate (CID 91180009) is (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate.

What is the SMILES notation for (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate?

The canonical SMILES for (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](Cc2ccc(OS(O)(O)O)cc2)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)[O-])c(C)c2)CC1.Cn1cc(C(=O)NC[C@H](N)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.

What is the InChIKey of (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate?

The InChIKey is SXCBAMIPQDBSAM-GJSROOPWSA-M. The full InChI is InChI=1S/C47H77N7O17S2.C18H20N6O4/c1-4-51-15-17-52(19-20-54(35-45(59)60)22-21-53(18-16-51)34-44(57)58)33-43(56)50-41(32-38-9-11-39(12-10-38)71-73(64,65)66)47(61)49-14-7-24-68-27-29-69-28-26-67-23-6-13-48-42(55)8-5-25-70-40-30-36(2)46(72(62)63)37(3)31-40;1-24-9-12(16(26)22-8-13(19)17(27)28)15(25)11-3-2-10(6-14(11)24)7-23-18-20-4-5-21-18/h9-12,30-31,41,64-66H,4-8,13-29,32-35H2,1-3H3,(H,48,55)(H,49,61)(H,50,56)(H,57,58)(H,59,60)(H,62,63);2-6,9,13H,7-8,19H2,1H3,(H,22,26)(H,27,28)(H2,20,21,23)/p-1/t41-;13-/m10/s1.

What are the key properties of (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate?

(2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate has a molecular weight of 1459.69 g/mol, XLogP of 1.43, 40 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-[4-(trihydroxy-λ4-sulfanyl)oxyphenyl]propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylbenzenesulfinate is sourced from PubChem (CID 91180009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).