(3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

C27H27ClN2O3 — CID 95091499

About (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091499) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 95091499
• Molecular Formula: C27H27ClN2O3
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.17
• IUPAC Name: (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: C[C@H](CCc1ccccc1)NC(=O)[C@@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1
• InChI: InChI=1S/C27H27ClN2O3/c1-18(10-11-19-6-3-2-4-7-19)29-27(32)22-14-21-16-24(12-13-25(21)33-17-22)30-26(31)20-8-5-9-23(28)15-20/h2-9,12-13,15-16,18,22H,10-11,14,17H2,1H3,(H,29,32)(H,30,31)/t18-,22+/m1/s1
• InChIKey: FUGNAIVRZITKPZ-GCJKJVERSA-N
• XLogP: 5.28
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?

The IUPAC name of (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091499) is (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

What is the SMILES notation for (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?

The canonical SMILES for (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is C[C@H](CCc1ccccc1)NC(=O)[C@@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1.

What is the InChIKey of (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?

The InChIKey is FUGNAIVRZITKPZ-GCJKJVERSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-18(10-11-19-6-3-2-4-7-19)29-27(32)22-14-21-16-24(12-13-25(21)33-17-22)30-26(31)20-8-5-9-23(28)15-20/h2-9,12-13,15-16,18,22H,10-11,14,17H2,1H3,(H,29,32)(H,30,31)/t18-,22+/m1/s1.

What are the key properties of (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide?

(3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-[(3-chlorobenzoyl)amino]-N-[(2R)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).