(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C31H33FN4O4S — CID 53303423

IUPAC(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(F)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33FN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39)/t20-/m1/s1
InChIKeyIKYJVIAPUWGFKV-HXUWFJFHSA-N
MW576.69 g/mol
LogP6.09
Rot. Bonds9

About (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53303423) has the molecular formula C31H33FN4O4S and a molecular weight of 576.69 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53303423
Molecular FormulaC31H33FN4O4S
Molecular Weight576.69 g/mol
Exact Mass576.22
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(F)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33FN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39)/t20-/m1/s1
InChIKeyIKYJVIAPUWGFKV-HXUWFJFHSA-N
XLogP6.09
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53303423) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN1C(=O)CCc2cc(-c3ccc(F)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)n3)cnc21.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IKYJVIAPUWGFKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c1-35-27(37)11-6-19-13-21(16-33-29(19)35)24-10-7-22(32)15-25(24)26-17-41-31(34-26)36(23-8-9-23)30(40)20(14-28(38)39)12-18-4-2-3-5-18/h7,10,13,15-18,20,23H,2-6,8-9,11-12,14H2,1H3,(H,38,39)/t20-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 576.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53303423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).