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

C28H30N2O3 — CID 95091216

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

(3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091216) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
• PubChem CID: 95091216
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)CO3)c1
• InChI: InChI=1S/C28H30N2O3/c1-19-7-6-10-22(15-19)27(31)30-25-13-14-26-23(17-25)16-24(18-33-26)28(32)29-20(2)11-12-21-8-4-3-5-9-21/h3-10,13-15,17,20,24H,11-12,16,18H2,1-2H3,(H,29,32)(H,30,31)/t20-,24+/m0/s1
• InChIKey: IYANKSBNHTVMML-GBXCKJPGSA-N
• XLogP: 4.94
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091216) is (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide.

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

The canonical SMILES for (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)CO3)c1.

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

The InChIKey is IYANKSBNHTVMML-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19-7-6-10-22(15-19)27(31)30-25-13-14-26-23(17-25)16-24(18-33-26)28(32)29-20(2)11-12-21-8-4-3-5-9-21/h3-10,13-15,17,20,24H,11-12,16,18H2,1-2H3,(H,29,32)(H,30,31)/t20-,24+/m0/s1.

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

(3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[(3-methylbenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).