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

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

2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (PubChem CID 67558553) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is 2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name	2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
PubChem CID	67558553
Molecular Formula	C33H45N5O4
Molecular Weight	575.75 g/mol
Exact Mass	575.35
IUPAC Name	2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
SMILES	CC(=O)N[C@]1(CC(C)C)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC#N)C1=O
InChI	InChI=1S/C33H45N5O4/c1-24(2)22-33(37-25(3)39)17-20-38(32(33)42)29(16-15-26-11-6-4-7-12-26)31(41)36-28(21-27-13-8-5-9-14-27)30(40)23-35-19-10-18-34/h4-9,11-14,24,28-30,35,40H,10,15-17,19-23H2,1-3H3,(H,36,41)(H,37,39)/t28-,29?,30+,33-/m0/s1
InChIKey	BRCIJHMDADULRS-PLEXHEQISA-N
XLogP	2.73
TPSA	134.56 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide (CID 67558553) is 2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide.

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

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

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

The InChIKey is BRCIJHMDADULRS-PLEXHEQISA-N. The full InChI is InChI=1S/C33H45N5O4/c1-24(2)22-33(37-25(3)39)17-20-38(32(33)42)29(16-15-26-11-6-4-7-12-26)31(41)36-28(21-27-13-8-5-9-14-27)30(40)23-35-19-10-18-34/h4-9,11-14,24,28-30,35,40H,10,15-17,19-23H2,1-3H3,(H,36,41)(H,37,39)/t28-,29?,30+,33-/m0/s1.

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

2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide has a molecular weight of 575.75 g/mol, XLogP of 2.73, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-4-(2-cyanoethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 67558553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).