(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C28H44F2N4O6 — CID 162552873

About (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162552873) has the molecular formula C28H44F2N4O6 and a molecular weight of 570.68 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 162552873
• Molecular Formula: C28H44F2N4O6
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.32
• IUPAC Name: (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC[C@@](O)(C=O)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H44F2N4O6/c1-6-7-20(23(36)25(38)32-17-8-9-17)33-24(37)22-18-10-11-28(29,30)19(18)12-34(22)26(39)21(15(2)3)31-13-27(40,14-35)16(4)5/h14-22,31,40H,6-13H2,1-5H3,(H,32,38)(H,33,37)/t18-,19-,20?,21-,22-,27+/m0/s1
• InChIKey: NNHFXPHDUFPYCW-CHUNLNOMSA-N
• XLogP: 1.19
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 162552873) is (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC[C@@](O)(C=O)C(C)C)C(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is NNHFXPHDUFPYCW-CHUNLNOMSA-N. The full InChI is InChI=1S/C28H44F2N4O6/c1-6-7-20(23(36)25(38)32-17-8-9-17)33-24(37)22-18-10-11-28(29,30)19(18)12-34(22)26(39)21(15(2)3)31-13-27(40,14-35)16(4)5/h14-22,31,40H,6-13H2,1-5H3,(H,32,38)(H,33,37)/t18-,19-,20?,21-,22-,27+/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 1.19, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-difluoro-2-[(2S)-2-[[(2R)-2-formyl-2-hydroxy-3-methylbutyl]amino]-3-methylbutanoyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162552873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).