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

C35H57N5O7S — CID 59677824

About (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-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-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677824) has the molecular formula C35H57N5O7S and a molecular weight of 691.94 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-dioxothiolan-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-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677824
• Molecular Formula: C35H57N5O7S
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.40
• IUPAC Name: (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-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]2CCCS2(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H57N5O7S/c1-6-8-16-25(28(41)31(43)36-20-7-2)37-30(42)27-24-15-12-14-23(24)22-40(27)32(44)29(34(3,4)5)38-33(45)39-35(18-10-9-11-19-35)26-17-13-21-48(26,46)47/h7,23-27,29H,2,6,8-22H2,1,3-5H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24-,25-,26+,27-,29+/m0/s1
• InChIKey: UBMCWNXTICQQPV-LNFPYQOBSA-N
• XLogP: 3.15
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	3.15
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-dioxothiolan-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-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59677824) is (3S,3aS,6aR)-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-2-[(2S)-2-[[1-[(2R)-1,1-dioxothiolan-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-dioxothiolan-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-dioxothiolan-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]2CCCS2(=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-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is UBMCWNXTICQQPV-LNFPYQOBSA-N. The full InChI is InChI=1S/C35H57N5O7S/c1-6-8-16-25(28(41)31(43)36-20-7-2)37-30(42)27-24-15-12-14-23(24)22-40(27)32(44)29(34(3,4)5)38-33(45)39-35(18-10-9-11-19-35)26-17-13-21-48(26,46)47/h7,23-27,29H,2,6,8-22H2,1,3-5H3,(H,36,43)(H,37,42)(H2,38,39,45)/t23-,24-,25-,26+,27-,29+/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-dioxothiolan-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-dioxothiolan-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 691.94 g/mol, XLogP of 3.15, 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-dioxothiolan-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 59677824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).