(3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C40H65N5O7S — CID 59677809

About (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677809) has the molecular formula C40H65N5O7S and a molecular weight of 760.05 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677809
• Molecular Formula: C40H65N5O7S
• Molecular Weight: 760.05 g/mol
• Exact Mass: 759.46
• IUPAC Name: (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)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
• InChI: InChI=1S/C40H65N5O7S/c1-7-22-41-35(48)33(46)30(23-26-16-17-26)42-34(47)32-28-18-21-39(5,6)29(28)24-45(32)36(49)31(27-14-10-8-11-15-27)43-37(50)44-40(19-12-9-13-20-40)25-53(51,52)38(2,3)4/h7,26-32H,1,8-25H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t28-,29-,30?,31-,32-/m0/s1
• InChIKey: MJCWMFDMWCNDAU-NVKCSZIASA-N
• XLogP: 4.57
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 59677809) is (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)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.

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

The InChIKey is MJCWMFDMWCNDAU-NVKCSZIASA-N. The full InChI is InChI=1S/C40H65N5O7S/c1-7-22-41-35(48)33(46)30(23-26-16-17-26)42-34(47)32-28-18-21-39(5,6)29(28)24-45(32)36(49)31(27-14-10-8-11-15-27)43-37(50)44-40(19-12-9-13-20-40)25-53(51,52)38(2,3)4/h7,26-32H,1,8-25H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t28-,29-,30?,31-,32-/m0/s1.

What are the key properties of (3S,3aS,6aS)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 760.05 g/mol, XLogP of 4.57, 14 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-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).