2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid

C38H55N5O10 — CID 21016161

About 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid (PubChem CID 21016161) has the molecular formula C38H55N5O10 and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid
• PubChem CID: 21016161
• Molecular Formula: C38H55N5O10
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.39
• IUPAC Name: 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)C1CC(C)(C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NC(C(C)=O)C(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H55N5O10/c1-7-14-26(31(45)34(48)40-28(23(4)44)33(47)41-30(36(50)51)25-17-12-9-13-18-25)39-32(46)27-19-38(5,6)21-43(27)35(49)29(24-15-10-8-11-16-24)42-37(52)53-20-22(2)3/h9,12-13,17-18,22,24,26-30H,7-8,10-11,14-16,19-21H2,1-6H3,(H,39,46)(H,40,48)(H,41,47)(H,42,52)(H,50,51)
• InChIKey: FEZMSSIEWMHRBB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 217.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid (CID 21016161) is 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid is CCCC(NC(=O)C1CC(C)(C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NC(C(C)=O)C(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid?

The InChIKey is FEZMSSIEWMHRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O10/c1-7-14-26(31(45)34(48)40-28(23(4)44)33(47)41-30(36(50)51)25-17-12-9-13-18-25)39-32(46)27-19-38(5,6)21-43(27)35(49)29(24-15-10-8-11-16-24)42-37(52)53-20-22(2)3/h9,12-13,17-18,22,24,26-30H,7-8,10-11,14-16,19-21H2,1-6H3,(H,39,46)(H,40,48)(H,41,47)(H,42,52)(H,50,51).

What are the key properties of 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid?

2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid has a molecular weight of 741.88 g/mol, XLogP of 2.81, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 21016161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).