(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

About (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide

(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (PubChem CID 166455800) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

Molecular Properties

Compound Name	(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
PubChem CID	166455800
Molecular Formula	C31H37N5O7
Molecular Weight	591.67 g/mol
Exact Mass	591.27
IUPAC Name	(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide
SMILES	CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2CCC(C)CC2)c1=O
InChI	InChI=1S/C31H37N5O7/c1-18-10-12-20(13-11-18)33-26(38)17-36-16-6-8-23(31(36)42)35-28(39)22(14-15-24(37)29(40)32-3)34-30(41)27-19(2)21-7-4-5-9-25(21)43-27/h4-9,16,18,20,22H,10-15,17H2,1-3H3,(H,32,40)(H,33,38)(H,34,41)(H,35,39)/t18?,20?,22-/m0/s1
InChIKey	PAGMZABJIDFFEQ-ZNIKRAEXSA-N
XLogP	2.43
TPSA	168.61 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The IUPAC name of (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide (CID 166455800) is (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide.

What is the SMILES notation for (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The canonical SMILES for (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2CCC(C)CC2)c1=O.

What is the InChIKey of (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

The InChIKey is PAGMZABJIDFFEQ-ZNIKRAEXSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-18-10-12-20(13-11-18)33-26(38)17-36-16-6-8-23(31(36)42)35-28(39)22(14-15-24(37)29(40)32-3)34-30(41)27-19(2)21-7-4-5-9-25(21)43-27/h4-9,16,18,20,22H,10-15,17H2,1-3H3,(H,32,40)(H,33,38)(H,34,41)(H,35,39)/t18?,20?,22-/m0/s1.

What are the key properties of (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide?

(5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide has a molecular weight of 591.67 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-methyl-5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-N'-[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxohexanediamide is sourced from PubChem (CID 166455800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).