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

C29H31FN6O7 — CID 135494429

IUPAC1-[(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
SMILESNc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(C(=O)O)C4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C29H31FN6O7/c30-18-2-1-3-20-23(18)25(31)24(28(41)35-20)26-33-19-5-4-14(10-21(19)34-26)27(40)32-8-6-16(37)11-17(38)12-22(39)36-9-7-15(13-36)29(42)43/h1-5,10,15-17,37-38H,6-9,11-13H2,(H,32,40)(H,33,34)(H,42,43)(H3,31,35,41)/t15?,16-,17-/m1/s1
InChIKeyYFRUHBFXQPFAID-YJEKIOLLSA-N
MW594.60 g/mol
LogP1.35
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]pyrrolidine-3-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]pyrrolidine-3-carboxylic acid (PubChem CID 135494429) has the molecular formula C29H31FN6O7 and a molecular weight of 594.60 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]pyrrolidine-3-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]pyrrolidine-3-carboxylic acid
PubChem CID135494429
Molecular FormulaC29H31FN6O7
Molecular Weight594.60 g/mol
Exact Mass594.22
IUPAC Name1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]pyrrolidine-3-carboxylic acid
SMILESNc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(C(=O)O)C4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C29H31FN6O7/c30-18-2-1-3-20-23(18)25(31)24(28(41)35-20)26-33-19-5-4-14(10-21(19)34-26)27(40)32-8-6-16(37)11-17(38)12-22(39)36-9-7-15(13-36)29(42)43/h1-5,10,15-17,37-38H,6-9,11-13H2,(H,32,40)(H,33,34)(H,42,43)(H3,31,35,41)/t15?,16-,17-/m1/s1
InChIKeyYFRUHBFXQPFAID-YJEKIOLLSA-N
XLogP1.35
TPSA214.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 51.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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]pyrrolidine-3-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]pyrrolidine-3-carboxylic acid (CID 135494429) is 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.
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]pyrrolidine-3-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]pyrrolidine-3-carboxylic acid is Nc1c(-c2nc3ccc(C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)N4CCC(C(=O)O)C4)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]pyrrolidine-3-carboxylic acid?
The InChIKey is YFRUHBFXQPFAID-YJEKIOLLSA-N. The full InChI is InChI=1S/C29H31FN6O7/c30-18-2-1-3-20-23(18)25(31)24(28(41)35-20)26-33-19-5-4-14(10-21(19)34-26)27(40)32-8-6-16(37)11-17(38)12-22(39)36-9-7-15(13-36)29(42)43/h1-5,10,15-17,37-38H,6-9,11-13H2,(H,32,40)(H,33,34)(H,42,43)(H3,31,35,41)/t15?,16-,17-/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]pyrrolidine-3-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]pyrrolidine-3-carboxylic acid has a molecular weight of 594.60 g/mol, XLogP of 1.35, 10 rotatable bonds, 7 hydrogen bond donors, and 8 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135494429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).