(3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H59N5O7S — CID 59677917

About (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677917) has the molecular formula C36H59N5O7S and a molecular weight of 705.96 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677917
• Molecular Formula: C36H59N5O7S
• Molecular Weight: 705.96 g/mol
• Exact Mass: 705.41
• IUPAC Name: (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1([C@H]2CCCCS2(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H59N5O7S/c1-6-8-17-26(29(42)32(44)37-21-7-2)38-31(43)28-25-16-14-15-24(25)23-41(28)33(45)30(35(3,4)5)39-34(46)40-36(19-11-9-12-20-36)27-18-10-13-22-49(27,47)48/h7,24-28,30H,2,6,8-23H2,1,3-5H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26-,27+,28-,30+/m0/s1
• InChIKey: XQGYKBBPSKXFEA-YXFSVYRVSA-N
• XLogP: 3.54
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.96
LogP ≤ 5	3.54
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,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59677917) is (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]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-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)[C@H](CCCC)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1([C@H]2CCCCS2(=O)=O)CCCCC1)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is XQGYKBBPSKXFEA-YXFSVYRVSA-N. The full InChI is InChI=1S/C36H59N5O7S/c1-6-8-17-26(29(42)32(44)37-21-7-2)38-31(43)28-25-16-14-15-24(25)23-41(28)33(45)30(35(3,4)5)39-34(46)40-36(19-11-9-12-20-36)27-18-10-13-22-49(27,47)48/h7,24-28,30H,2,6,8-23H2,1,3-5H3,(H,37,44)(H,38,43)(H2,39,40,46)/t24-,25-,26-,27+,28-,30+/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 705.96 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).