1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C29H31FN6O8 — CID 135431713

IUPAC1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(O)C4C(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C29H31FN6O8/c30-16-2-1-3-18-22(16)24(31)23(28(42)35-18)26-33-17-5-4-13(10-19(17)34-26)27(41)32-8-6-14(37)11-15(38)12-21(40)36-9-7-20(39)25(36)29(43)44/h1-5,10,14-15,20,25,37-39H,6-9,11-12H2,(H,32,41)(H,33,34)(H,43,44)(H3,31,35,42)/t14-,15-,20?,25?/m1/s1
InChIKeyGQFNIFJZGHZFMR-QQKXMCJISA-N
MW610.60 g/mol
LogP0.46
Rot. Bonds10

About 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid

1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 135431713) has the molecular formula C29H31FN6O8 and a molecular weight of 610.60 g/mol. Its IUPAC name is 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID135431713
Molecular FormulaC29H31FN6O8
Molecular Weight610.60 g/mol
Exact Mass610.22
IUPAC Name1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(O)C4C(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C29H31FN6O8/c30-16-2-1-3-18-22(16)24(31)23(28(42)35-18)26-33-17-5-4-13(10-19(17)34-26)27(41)32-8-6-14(37)11-15(38)12-21(40)36-9-7-20(39)25(36)29(43)44/h1-5,10,14-15,20,25,37-39H,6-9,11-12H2,(H,32,41)(H,33,34)(H,43,44)(H3,31,35,42)/t14-,15-,20?,25?/m1/s1
InChIKeyGQFNIFJZGHZFMR-QQKXMCJISA-N
XLogP0.46
TPSA234.96 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 50.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]pyrrolidine-3-carboxylic acid
CID 135494429
2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide
CID 143059389
7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]oxy]-3,5-dihydroxyheptanoic acid
CID 135405893
4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599569
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;but-1-ene-2,3-diol
CID 176571063
ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate
CID 141251817
4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
CID 135537692
4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599706
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
4-amino-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599467

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 135431713) is 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid is Nc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(O)C4C(=O)O)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GQFNIFJZGHZFMR-QQKXMCJISA-N. The full InChI is InChI=1S/C29H31FN6O8/c30-16-2-1-3-18-22(16)24(31)23(28(42)35-18)26-33-17-5-4-13(10-19(17)34-26)27(41)32-8-6-14(37)11-15(38)12-21(40)36-9-7-20(39)25(36)29(43)44/h1-5,10,14-15,20,25,37-39H,6-9,11-12H2,(H,32,41)(H,33,34)(H,43,44)(H3,31,35,42)/t14-,15-,20?,25?/m1/s1.
What are the key properties of 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 610.60 g/mol, XLogP of 0.46, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135431713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).