(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide

C27H38N2O3 — CID 100607525

About (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (PubChem CID 100607525) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• PubChem CID: 100607525
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H38N2O3/c1-7-20(4)28-27(31)21(5)29(18-23-9-8-10-25(17-23)32-6)26(30)16-13-22-11-14-24(15-12-22)19(2)3/h8-12,14-15,17,19-21H,7,13,16,18H2,1-6H3,(H,28,31)/t20-,21-/m0/s1
• InChIKey: KDOTXIWXNGMECM-SFTDATJTSA-N
• XLogP: 5.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide (CID 100607525) is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

The InChIKey is KDOTXIWXNGMECM-SFTDATJTSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-20(4)28-27(31)21(5)29(18-23-9-8-10-25(17-23)32-6)26(30)16-13-22-11-14-24(15-12-22)19(2)3/h8-12,14-15,17,19-21H,7,13,16,18H2,1-6H3,(H,28,31)/t20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide has a molecular weight of 438.61 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide is sourced from PubChem (CID 100607525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).