(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide

C34H54N6O5 — CID 155513571

About (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide

(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide (PubChem CID 155513571) has the molecular formula C34H54N6O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide
• PubChem CID: 155513571
• Molecular Formula: C34H54N6O5
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.42
• IUPAC Name: (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide
• SMILES: CCCCCCOC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1cnn(C)c1CCC)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C34H54N6O5/c1-8-10-11-12-18-45-22-28(32(43)35-20-25-16-14-24(3)15-17-25)39-33(44)27(19-30(41)36-23-34(4,5)6)38-31(42)26-21-37-40(7)29(26)13-9-2/h14-17,21,27-28H,8-13,18-20,22-23H2,1-7H3,(H,35,43)(H,36,41)(H,38,42)(H,39,44)/t27-,28-/m0/s1
• InChIKey: APCXPUGCOPBINC-NSOVKSMOSA-N
• XLogP: 3.73
• TPSA: 143.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide?

The IUPAC name of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide (CID 155513571) is (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide.

What is the SMILES notation for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide?

The canonical SMILES for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide is CCCCCCOC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1cnn(C)c1CCC)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide?

The InChIKey is APCXPUGCOPBINC-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H54N6O5/c1-8-10-11-12-18-45-22-28(32(43)35-20-25-16-14-24(3)15-17-25)39-33(44)27(19-30(41)36-23-34(4,5)6)38-31(42)26-21-37-40(7)29(26)13-9-2/h14-17,21,27-28H,8-13,18-20,22-23H2,1-7H3,(H,35,43)(H,36,41)(H,38,42)(H,39,44)/t27-,28-/m0/s1.

What are the key properties of (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide?

(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide has a molecular weight of 626.84 g/mol, XLogP of 3.73, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-hexoxy-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(1-methyl-5-propylpyrazole-4-carbonyl)amino]butanediamide is sourced from PubChem (CID 155513571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).