(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C31H54N6O7S — CID 11193106

About (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 11193106) has the molecular formula C31H54N6O7S and a molecular weight of 654.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 11193106
• Molecular Formula: C31H54N6O7S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.38
• IUPAC Name: (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C31H54N6O7S/c1-30(2,3)22(17-36(7)45(8,43)44)34-29(42)35-25(31(4,5)6)28(41)37-16-19-13-10-14-20(19)23(37)27(40)33-21(24(38)26(32)39)15-18-11-9-12-18/h18-23,25H,9-17H2,1-8H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21?,22+,23-,25+/m0/s1
• InChIKey: LJYJXIICZRLZBG-AKLXRQNQSA-N
• XLogP: 1.36
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 11193106) is (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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 (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.

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

The InChIKey is LJYJXIICZRLZBG-AKLXRQNQSA-N. The full InChI is InChI=1S/C31H54N6O7S/c1-30(2,3)22(17-36(7)45(8,43)44)34-29(42)35-25(31(4,5)6)28(41)37-16-19-13-10-14-20(19)23(37)27(40)33-21(24(38)26(32)39)15-18-11-9-12-18/h18-23,25H,9-17H2,1-8H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21?,22+,23-,25+/m0/s1.

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

(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 654.88 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 11193106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).