(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide

About (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide

(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide (PubChem CID 165052315) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide.

Molecular Properties

Compound Name	(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide
PubChem CID	165052315
Molecular Formula	C35H45N3O5
Molecular Weight	587.76 g/mol
Exact Mass	587.34
IUPAC Name	(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide
SMILES	O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1ccc2ccccc2n1)CC1CCCCC1
InChI	InChI=1S/C35H45N3O5/c39-31-17-9-13-25(31)21-30(33(41)35(43)36-27-14-5-2-6-15-27)38-34(42)26(20-23-10-3-1-4-11-23)22-32(40)29-19-18-24-12-7-8-16-28(24)37-29/h7-8,12,16,18-19,23,25-27,30H,1-6,9-11,13-15,17,20-22H2,(H,36,43)(H,38,42)/t25-,26+,30-/m0/s1
InChIKey	PVYYLSQOOBWXJC-MWSYKCOMSA-N
XLogP	5.66
TPSA	122.30 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide?

The IUPAC name of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide (CID 165052315) is (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide is O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1ccc2ccccc2n1)CC1CCCCC1.

What is the InChIKey of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide?

The InChIKey is PVYYLSQOOBWXJC-MWSYKCOMSA-N. The full InChI is InChI=1S/C35H45N3O5/c39-31-17-9-13-25(31)21-30(33(41)35(43)36-27-14-5-2-6-15-27)38-34(42)26(20-23-10-3-1-4-11-23)22-32(40)29-19-18-24-12-7-8-16-28(24)37-29/h7-8,12,16,18-19,23,25-27,30H,1-6,9-11,13-15,17,20-22H2,(H,36,43)(H,38,42)/t25-,26+,30-/m0/s1.

What are the key properties of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide?

(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide has a molecular weight of 587.76 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(cyclohexylmethyl)-4-oxo-4-quinolin-2-ylbutanamide is sourced from PubChem (CID 165052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).