2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide

C37H61N5O7 — CID 123989382

About 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide

2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide (PubChem CID 123989382) has the molecular formula C37H61N5O7 and a molecular weight of 687.92 g/mol. Its IUPAC name is 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide
• PubChem CID: 123989382
• Molecular Formula: C37H61N5O7
• Molecular Weight: 687.92 g/mol
• Exact Mass: 687.46
• IUPAC Name: 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide
• SMILES: COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)C(C1CCC1)N(C)C(=O)C(NC(=O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C37H61N5O7/c1-22(2)30(40-36(47)37(5,6)38)35(46)41(7)31(25-17-13-18-25)28(48-8)21-29(43)42-20-14-19-27(42)33(49-9)23(3)34(45)39-24(4)32(44)26-15-11-10-12-16-26/h10-12,15-16,22-25,27-28,30-33,44H,13-14,17-21,38H2,1-9H3,(H,39,45)(H,40,47)
• InChIKey: PUIQIWIZZRYZEU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.92
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide (CID 123989382) is 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide is COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)C(C1CCC1)N(C)C(=O)C(NC(=O)C(C)(C)N)C(C)C.

What is the InChIKey of 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide?

The InChIKey is PUIQIWIZZRYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N5O7/c1-22(2)30(40-36(47)37(5,6)38)35(46)41(7)31(25-17-13-18-25)28(48-8)21-29(43)42-20-14-19-27(42)33(49-9)23(3)34(45)39-24(4)32(44)26-15-11-10-12-16-26/h10-12,15-16,22-25,27-28,30-33,44H,13-14,17-21,38H2,1-9H3,(H,39,45)(H,40,47).

What are the key properties of 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide?

2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide has a molecular weight of 687.92 g/mol, XLogP of 2.78, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-2-methylpropanoyl)amino]-N-[1-cyclobutyl-4-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-methoxy-4-oxobutyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 123989382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).