3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

C30H26F2N6O6S — CID 10211498

IUPAC3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESCn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(=O)c2cc(F)c(CNc3ncc[nH]3)c(F)c21
InChIInChI=1S/C30H26F2N6O6S/c1-38-16-22(27(39)20-13-23(31)21(25(32)26(20)38)14-36-30-33-11-12-34-30)28(40)35-15-24(29(41)42)37-45(43,44)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,16,24,37H,14-15H2,1H3,(H,35,40)(H,41,42)(H2,33,34,36)
InChIKeyBDSCGLPOSBAXTO-UHFFFAOYSA-N
MW636.64 g/mol
LogP2.98
Rot. Bonds11

About 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (PubChem CID 10211498) has the molecular formula C30H26F2N6O6S and a molecular weight of 636.64 g/mol. Its IUPAC name is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
PubChem CID10211498
Molecular FormulaC30H26F2N6O6S
Molecular Weight636.64 g/mol
Exact Mass636.16
IUPAC Name3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESCn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(=O)c2cc(F)c(CNc3ncc[nH]3)c(F)c21
InChIInChI=1S/C30H26F2N6O6S/c1-38-16-22(27(39)20-13-23(31)21(25(32)26(20)38)14-36-30-33-11-12-34-30)28(40)35-15-24(29(41)42)37-45(43,44)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,16,24,37H,14-15H2,1H3,(H,35,40)(H,41,42)(H2,33,34,36)
InChIKeyBDSCGLPOSBAXTO-UHFFFAOYSA-N
XLogP2.98
TPSA175.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.64
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (CID 10211498) is 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is Cn1cc(C(=O)NCC(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(=O)c2cc(F)c(CNc3ncc[nH]3)c(F)c21.
What is the InChIKey of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The InChIKey is BDSCGLPOSBAXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O6S/c1-38-16-22(27(39)20-13-23(31)21(25(32)26(20)38)14-36-30-33-11-12-34-30)28(40)35-15-24(29(41)42)37-45(43,44)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,16,24,37H,14-15H2,1H3,(H,35,40)(H,41,42)(H2,33,34,36).
What are the key properties of 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid has a molecular weight of 636.64 g/mol, XLogP of 2.98, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,8-difluoro-7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10211498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).