(2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide

C34H48N4O4 — CID 68821134

About (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (PubChem CID 68821134) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
• PubChem CID: 68821134
• Molecular Formula: C34H48N4O4
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.37
• IUPAC Name: (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
• SMILES: CC(=O)N[C@@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCC2CC2)C1=O
• InChI: InChI=1S/C34H48N4O4/c1-24(2)21-34(37-25(3)39)18-19-38(33(34)42)30(17-16-26-10-6-4-7-11-26)32(41)36-29(20-27-12-8-5-9-13-27)31(40)23-35-22-28-14-15-28/h4-13,24,28-31,35,40H,14-23H2,1-3H3,(H,36,41)(H,37,39)/t29-,30-,31-,34+/m0/s1
• InChIKey: POKFMVYIOFJWJN-MDOIRUMSSA-N
• XLogP: 3.23
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (CID 68821134) is (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide is CC(=O)N[C@@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCC2CC2)C1=O.

What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

The InChIKey is POKFMVYIOFJWJN-MDOIRUMSSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-24(2)21-34(37-25(3)39)18-19-38(33(34)42)30(17-16-26-10-6-4-7-11-26)32(41)36-29(20-27-12-8-5-9-13-27)31(40)23-35-22-28-14-15-28/h4-13,24,28-31,35,40H,14-23H2,1-3H3,(H,36,41)(H,37,39)/t29-,30-,31-,34+/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide?

(2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide has a molecular weight of 576.78 g/mol, XLogP of 3.23, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 68821134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).