(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C30H51N5O5 — CID 163424013

About (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163424013) has the molecular formula C30H51N5O5 and a molecular weight of 561.77 g/mol. Its IUPAC name is (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163424013
• Molecular Formula: C30H51N5O5
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.39
• IUPAC Name: (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1CCN(C(=O)[C@@H](NC(=O)NC2(C)CCCCC2)C(C)(C)C)C1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C30H51N5O5/c1-18(2)20-13-16-35(22(20)26(38)32-21(23(36)25(31)37)17-19-11-10-12-19)27(39)24(29(3,4)5)33-28(40)34-30(6)14-8-7-9-15-30/h18-22,24H,7-17H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t20-,21?,22?,24+/m0/s1
• InChIKey: AKXQVMCCYAYZKT-JGJHQIRSSA-N
• XLogP: 3.03
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163424013) is (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1CCN(C(=O)[C@@H](NC(=O)NC2(C)CCCCC2)C(C)(C)C)C1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is AKXQVMCCYAYZKT-JGJHQIRSSA-N. The full InChI is InChI=1S/C30H51N5O5/c1-18(2)20-13-16-35(22(20)26(38)32-21(23(36)25(31)37)17-19-11-10-12-19)27(39)24(29(3,4)5)33-28(40)34-30(6)14-8-7-9-15-30/h18-22,24H,7-17H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t20-,21?,22?,24+/m0/s1.

What are the key properties of (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 561.77 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163424013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).