(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide

C42H44Cl2N4O4 — CID 123690148

About (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide

(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (PubChem CID 123690148) has the molecular formula C42H44Cl2N4O4 and a molecular weight of 739.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• PubChem CID: 123690148
• Molecular Formula: C42H44Cl2N4O4
• Molecular Weight: 739.74 g/mol
• Exact Mass: 738.27
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• SMILES: COc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H44Cl2N4O4/c1-52-35-22-18-33(19-23-35)42(31-10-4-2-5-11-31,32-12-6-3-7-13-32)46-25-9-8-14-39(41(51)47-34-20-15-29(28-49)16-21-34)48-40(50)38(45)27-30-17-24-36(43)37(44)26-30/h2-7,10-13,15-24,26,38-39,46,49H,8-9,14,25,27-28,45H2,1H3,(H,47,51)(H,48,50)/t38-,39-/m0/s1
• InChIKey: XGDVSTPDFFLVSS-YDAXCOIMSA-N
• XLogP: 7.24
• TPSA: 125.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.74
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (CID 123690148) is (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is COc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The InChIKey is XGDVSTPDFFLVSS-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H44Cl2N4O4/c1-52-35-22-18-33(19-23-35)42(31-10-4-2-5-11-31,32-12-6-3-7-13-32)46-25-9-8-14-39(41(51)47-34-20-15-29(28-49)16-21-34)48-40(50)38(45)27-30-17-24-36(43)37(44)26-30/h2-7,10-13,15-24,26,38-39,46,49H,8-9,14,25,27-28,45H2,1H3,(H,47,51)(H,48,50)/t38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

(2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide has a molecular weight of 739.74 g/mol, XLogP of 7.24, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is sourced from PubChem (CID 123690148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).