(2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide

C42H52N2O3 — CID 164962461

About (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide

(2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide (PubChem CID 164962461) has the molecular formula C42H52N2O3 and a molecular weight of 632.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide
• PubChem CID: 164962461
• Molecular Formula: C42H52N2O3
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.40
• IUPAC Name: (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide
• SMILES: CCCCCOc1ccc(-c2ccc(C[C@H](N)C(=O)N[C@@H](CCCc3cc(C)cc(C)c3)C(=O)Cc3ccccc3)cc2)c(CC)c1
• InChI: InChI=1S/C42H52N2O3/c1-5-7-11-23-47-37-21-22-38(35(6-2)29-37)36-19-17-33(18-20-36)27-39(43)42(46)44-40(41(45)28-32-13-9-8-10-14-32)16-12-15-34-25-30(3)24-31(4)26-34/h8-10,13-14,17-22,24-26,29,39-40H,5-7,11-12,15-16,23,27-28,43H2,1-4H3,(H,44,46)/t39-,40-/m0/s1
• InChIKey: YXLIRPBSURWERO-ZAQUEYBZSA-N
• XLogP: 8.29
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide (CID 164962461) is (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide is CCCCCOc1ccc(-c2ccc(C[C@H](N)C(=O)N[C@@H](CCCc3cc(C)cc(C)c3)C(=O)Cc3ccccc3)cc2)c(CC)c1.

What is the InChIKey of (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide?

The InChIKey is YXLIRPBSURWERO-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H52N2O3/c1-5-7-11-23-47-37-21-22-38(35(6-2)29-37)36-19-17-33(18-20-36)27-39(43)42(46)44-40(41(45)28-32-13-9-8-10-14-32)16-12-15-34-25-30(3)24-31(4)26-34/h8-10,13-14,17-22,24-26,29,39-40H,5-7,11-12,15-16,23,27-28,43H2,1-4H3,(H,44,46)/t39-,40-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide?

(2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide has a molecular weight of 632.89 g/mol, XLogP of 8.29, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide is sourced from PubChem (CID 164962461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).