(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C28H40N4O5 — CID 143353375

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 143353375) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 143353375
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: NC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1CC(OCc2ccccc2)CN1C(=O)[C@@H](N)C1CCCCC1
• InChI: InChI=1S/C28H40N4O5/c29-24(20-12-5-2-6-13-20)28(36)32-16-21(37-17-19-8-3-1-4-9-19)15-23(32)27(35)31-22(25(33)26(30)34)14-18-10-7-11-18/h1,3-4,8-9,18,20-24H,2,5-7,10-17,29H2,(H2,30,34)(H,31,35)/t21?,22?,23-,24-/m0/s1
• InChIKey: OIXBPASEAKWJDM-MXXWWZHRSA-N
• XLogP: 1.81
• TPSA: 144.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
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 (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 143353375) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is NC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1CC(OCc2ccccc2)CN1C(=O)[C@@H](N)C1CCCCC1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is OIXBPASEAKWJDM-MXXWWZHRSA-N. The full InChI is InChI=1S/C28H40N4O5/c29-24(20-12-5-2-6-13-20)28(36)32-16-21(37-17-19-8-3-1-4-9-19)15-23(32)27(35)31-22(25(33)26(30)34)14-18-10-7-11-18/h1,3-4,8-9,18,20-24H,2,5-7,10-17,29H2,(H2,30,34)(H,31,35)/t21?,22?,23-,24-/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 1.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).