1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide

C33H53N5O5 — CID 176958834

About 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 176958834) has the molecular formula C33H53N5O5 and a molecular weight of 599.82 g/mol. Its IUPAC name is 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 176958834
• Molecular Formula: C33H53N5O5
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.40
• IUPAC Name: 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CCCC1)C1CCCC1)C1CCCCC1
• InChI: InChI=1S/C33H53N5O5/c1-21(22-10-3-2-4-11-22)35-28(23-12-5-6-13-23)33(43)38-19-9-16-27(38)31(41)37-26(20-24-17-18-34-30(24)40)29(39)32(42)36-25-14-7-8-15-25/h21-28,35H,2-20H2,1H3,(H,34,40)(H,36,42)(H,37,41)/t21?,24-,26-,27?,28-/m0/s1
• InChIKey: CPTMSHNLGCTFCA-ZXLYWADLSA-N
• XLogP: 2.73
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide (CID 176958834) is 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide is CC(N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CCCC1)C1CCCC1)C1CCCCC1.

What is the InChIKey of 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CPTMSHNLGCTFCA-ZXLYWADLSA-N. The full InChI is InChI=1S/C33H53N5O5/c1-21(22-10-3-2-4-11-22)35-28(23-12-5-6-13-23)33(43)38-19-9-16-27(38)31(41)37-26(20-24-17-18-34-30(24)40)29(39)32(42)36-25-14-7-8-15-25/h21-28,35H,2-20H2,1H3,(H,34,40)(H,36,42)(H,37,41)/t21?,24-,26-,27?,28-/m0/s1.

What are the key properties of 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 599.82 g/mol, XLogP of 2.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176958834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).