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

C42H46N4O4 — CID 10886910

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

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (PubChem CID 10886910) has the molecular formula C42H46N4O4 and a molecular weight of 670.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• PubChem CID: 10886910
• Molecular Formula: C42H46N4O4
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.35
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
• SMILES: COc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H46N4O4/c1-50-37-26-22-35(23-27-37)42(33-15-7-3-8-16-33,34-17-9-4-10-18-34)44-28-12-11-19-39(41(49)45-36-24-20-32(30-47)21-25-36)46-40(48)38(43)29-31-13-5-2-6-14-31/h2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48)/t38-,39-/m0/s1
• InChIKey: VLSKQONNNJIFRJ-YDAXCOIMSA-N
• XLogP: 5.93
• TPSA: 125.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	5.93
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-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide (CID 10886910) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is COc1ccc(C(NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)Nc2ccc(CO)cc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is VLSKQONNNJIFRJ-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H46N4O4/c1-50-37-26-22-35(23-27-37)42(33-15-7-3-8-16-33,34-17-9-4-10-18-34)44-28-12-11-19-39(41(49)45-36-24-20-32(30-47)21-25-36)46-40(48)38(43)29-31-13-5-2-6-14-31/h2-10,13-18,20-27,38-39,44,47H,11-12,19,28-30,43H2,1H3,(H,45,49)(H,46,48)/t38-,39-/m0/s1.

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

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide has a molecular weight of 670.85 g/mol, XLogP of 5.93, 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-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide is sourced from PubChem (CID 10886910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).