(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C35H37FN8O7S — CID 45104120

IUPAC(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C35H37FN8O7S/c1-20-13-21(2)31(22(3)14-20)52(50,51)43-27(34(48)49)18-41-33(47)26-19-44(12-4-9-37-32(46)24-6-8-29(36)40-17-24)28-15-23(5-7-25(28)30(26)45)16-42-35-38-10-11-39-35/h5-8,10-11,13-15,17,19,27,43H,4,9,12,16,18H2,1-3H3,(H,37,46)(H,41,47)(H,48,49)(H2,38,39,42)/t27-/m1/s1
InChIKeyRMWGNQHVNZGMPM-HHHXNRCGSA-N
MW732.80 g/mol
LogP2.78
Rot. Bonds15

About (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 45104120) has the molecular formula C35H37FN8O7S and a molecular weight of 732.80 g/mol. Its IUPAC name is (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID45104120
Molecular FormulaC35H37FN8O7S
Molecular Weight732.80 g/mol
Exact Mass732.25
IUPAC Name(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C35H37FN8O7S/c1-20-13-21(2)31(22(3)14-20)52(50,51)43-27(34(48)49)18-41-33(47)26-19-44(12-4-9-37-32(46)24-6-8-29(36)40-17-24)28-15-23(5-7-25(28)30(26)45)16-42-35-38-10-11-39-35/h5-8,10-11,13-15,17,19,27,43H,4,9,12,16,18H2,1-3H3,(H,37,46)(H,41,47)(H,48,49)(H2,38,39,42)/t27-/m1/s1
InChIKeyRMWGNQHVNZGMPM-HHHXNRCGSA-N
XLogP2.78
TPSA217.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 45104120) is (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cn(CCCNC(=O)c3ccc(F)nc3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is RMWGNQHVNZGMPM-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H37FN8O7S/c1-20-13-21(2)31(22(3)14-20)52(50,51)43-27(34(48)49)18-41-33(47)26-19-44(12-4-9-37-32(46)24-6-8-29(36)40-17-24)28-15-23(5-7-25(28)30(26)45)16-42-35-38-10-11-39-35/h5-8,10-11,13-15,17,19,27,43H,4,9,12,16,18H2,1-3H3,(H,37,46)(H,41,47)(H,48,49)(H2,38,39,42)/t27-/m1/s1.
What are the key properties of (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 732.80 g/mol, XLogP of 2.78, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[1-[3-[(6-fluoropyridine-3-carbonyl)amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45104120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).