(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C39H60N6O6 — CID 70331704

About (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70331704) has the molecular formula C39H60N6O6 and a molecular weight of 708.94 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 70331704
• Molecular Formula: C39H60N6O6
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.46
• IUPAC Name: (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC1C2C(C)C12[C@@H](CN1CCCCC1=O)NC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1)C(C)(C)C
• InChI: InChI=1S/C39H60N6O6/c1-21-30-22(2)39(21,30)28(20-44-17-7-6-14-29(44)46)42-37(51)43-33(38(3,4)5)36(50)45-19-24-12-9-13-26(24)31(45)34(48)41-27(18-23-10-8-11-23)32(47)35(49)40-25-15-16-25/h21-28,30-31,33H,6-20H2,1-5H3,(H,40,49)(H,41,48)(H2,42,43,51)/t21?,22?,24-,26-,27?,28+,30?,31-,33+,39?/m0/s1
• InChIKey: KDYSMTAQIVQUMQ-XAOHGPRDSA-N
• XLogP: 3.13
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	3.13
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 (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70331704) is (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC1C2C(C)C12[C@@H](CN1CCCCC1=O)NC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is KDYSMTAQIVQUMQ-XAOHGPRDSA-N. The full InChI is InChI=1S/C39H60N6O6/c1-21-30-22(2)39(21,30)28(20-44-17-7-6-14-29(44)46)42-37(51)43-33(38(3,4)5)36(50)45-19-24-12-9-13-26(24)31(45)34(48)41-27(18-23-10-8-11-23)32(47)35(49)40-25-15-16-25/h21-28,30-31,33H,6-20H2,1-5H3,(H,40,49)(H,41,48)(H2,42,43,51)/t21?,22?,24-,26-,27?,28+,30?,31-,33+,39?/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 708.94 g/mol, XLogP of 3.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-(2-oxopiperidin-1-yl)ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70331704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).