N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C31H49N5O6 — CID 20846032

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 20846032) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 20846032
• Molecular Formula: C31H49N5O6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.37
• IUPAC Name: N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC(C)C(NC(=O)NC(C(=O)N1CC2CCCC2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1
• InChI: InChI=1S/C31H49N5O6/c1-16(2)22(24(37)18-12-13-18)34-30(42)35-26(31(3,4)5)29(41)36-15-19-10-7-11-20(19)23(36)28(40)33-21(25(38)27(32)39)14-17-8-6-9-17/h16-23,26H,6-15H2,1-5H3,(H2,32,39)(H,33,40)(H2,34,35,42)
• InChIKey: IOCDMHYRTJGWNY-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	2.06
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 N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 20846032) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)C(NC(=O)NC(C(=O)N1CC2CCCC2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)C1CC1.

What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is IOCDMHYRTJGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-16(2)22(24(37)18-12-13-18)34-30(42)35-26(31(3,4)5)29(41)36-15-19-10-7-11-20(19)23(36)28(40)33-21(25(38)27(32)39)14-17-8-6-9-17/h16-23,26H,6-15H2,1-5H3,(H2,32,39)(H,33,40)(H2,34,35,42).

What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 587.76 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 20846032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).