(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid

C30H30N6O8S2 — CID 71049140

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 71049140) has the molecular formula C30H30N6O8S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 71049140
• Molecular Formula: C30H30N6O8S2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.16
• IUPAC Name: (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid
• SMILES: CN1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc(-c3ccc(S(=O)O)cc3)cc2)C(=O)O)C(=O)c2ccc(CNc3ncc[nH]3)cc21
• InChI: InChI=1S/C30H30N6O8S2/c1-36-17-24(27(37)23-11-2-18(14-26(23)36)15-34-30-31-12-13-32-30)28(38)33-16-25(29(39)40)35-46(43,44)22-9-5-20(6-10-22)19-3-7-21(8-4-19)45(41)42/h2-14,24-25,35H,15-17H2,1H3,(H,33,38)(H,39,40)(H,41,42)(H2,31,32,34)/t24?,25-/m0/s1
• InChIKey: ANDXIQWJNWIISN-BBMPLOMVSA-N
• XLogP: 2.07
• TPSA: 210.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid (CID 71049140) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid is CN1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccc(-c3ccc(S(=O)O)cc3)cc2)C(=O)O)C(=O)c2ccc(CNc3ncc[nH]3)cc21.

What is the InChIKey of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is ANDXIQWJNWIISN-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H30N6O8S2/c1-36-17-24(27(37)23-11-2-18(14-26(23)36)15-34-30-31-12-13-32-30)28(38)33-16-25(29(39)40)35-46(43,44)22-9-5-20(6-10-22)19-3-7-21(8-4-19)45(41)42/h2-14,24-25,35H,15-17H2,1H3,(H,33,38)(H,39,40)(H,41,42)(H2,31,32,34)/t24?,25-/m0/s1.

What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid?

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 666.74 g/mol, XLogP of 2.07, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71049140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).