(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C39H65N5O7S — CID 59677920

About (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677920) has the molecular formula C39H65N5O7S and a molecular weight of 748.04 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677920
• Molecular Formula: C39H65N5O7S
• Molecular Weight: 748.04 g/mol
• Exact Mass: 747.46
• IUPAC Name: (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C39H65N5O7S/c1-7-14-29(32(45)34(47)40-26-17-18-26)41-33(46)31-27-19-22-38(5,6)28(27)23-44(31)35(48)30(25-15-10-8-11-16-25)42-36(49)43-39(20-12-9-13-21-39)24-52(50,51)37(2,3)4/h25-31H,7-24H2,1-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27-,28-,29?,30-,31-/m0/s1
• InChIKey: UKRJZTOBGTZMMZ-OYNDGQOXSA-N
• XLogP: 4.55
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.04
LogP ≤ 5	4.55
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,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 59677920) is (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is UKRJZTOBGTZMMZ-OYNDGQOXSA-N. The full InChI is InChI=1S/C39H65N5O7S/c1-7-14-29(32(45)34(47)40-26-17-18-26)41-33(46)31-27-19-22-38(5,6)28(27)23-44(31)35(48)30(25-15-10-8-11-16-25)42-36(49)43-39(20-12-9-13-21-39)24-52(50,51)37(2,3)4/h25-31H,7-24H2,1-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27-,28-,29?,30-,31-/m0/s1.

What are the key properties of (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 748.04 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).