(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide

C28H40N2O3 — CID 100617427

About (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100617427) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
• PubChem CID: 100617427
• Molecular Formula: C28H40N2O3
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.30
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H40N2O3/c1-8-20(2)29-27(32)21(3)30(19-23-11-16-25(33-7)17-12-23)26(31)18-13-22-9-14-24(15-10-22)28(4,5)6/h9-12,14-17,20-21H,8,13,18-19H2,1-7H3,(H,29,32)/t20-,21+/m1/s1
• InChIKey: SLCCEGHXAGUHNG-RTWAWAEBSA-N
• XLogP: 5.26
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100617427) is (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1.

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

The InChIKey is SLCCEGHXAGUHNG-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-8-20(2)29-27(32)21(3)30(19-23-11-16-25(33-7)17-12-23)26(31)18-13-22-9-14-24(15-10-22)28(4,5)6/h9-12,14-17,20-21H,8,13,18-19H2,1-7H3,(H,29,32)/t20-,21+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 452.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100617427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).