(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H43N5O5 — CID 143361143

About (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143361143) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 143361143
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
• InChI: InChI=1S/C26H43N5O5/c1-5-12-28-23(34)20(32)18(13-15-8-6-9-15)29-22(33)19-17-11-7-10-16(17)14-31(19)24(35)21(26(2,3)4)30-25(27)36/h5,15-21,32H,1,6-14H2,2-4H3,(H,28,34)(H,29,33)(H3,27,30,36)/t16-,17-,18?,19-,20?,21+/m0/s1
• InChIKey: GGGCQBAAJQPPGQ-JNCQHCEUSA-N
• XLogP: 1.03
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 143361143) is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is GGGCQBAAJQPPGQ-JNCQHCEUSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-5-12-28-23(34)20(32)18(13-15-8-6-9-15)29-22(33)19-17-11-7-10-16(17)14-31(19)24(35)21(26(2,3)4)30-25(27)36/h5,15-21,32H,1,6-14H2,2-4H3,(H,28,34)(H,29,33)(H3,27,30,36)/t16-,17-,18?,19-,20?,21+/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).