(3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

C36H58N6O7S — CID 143362326

About (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

(3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (PubChem CID 143362326) has the molecular formula C36H58N6O7S and a molecular weight of 718.96 g/mol. Its IUPAC name is (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• PubChem CID: 143362326
• Molecular Formula: C36H58N6O7S
• Molecular Weight: 718.96 g/mol
• Exact Mass: 718.41
• IUPAC Name: (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• SMILES: C#CCCC(NC(=O)C1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)CS(C)(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C36H58N6O7S/c1-11-13-14-25(28(43)31(45)37-19-12-2)38-30(44)27-23-15-16-36(17-18-36)24(23)20-42(27)32(46)29(35(6,7)8)40-33(47)39-26(34(3,4)5)21-41(9)22-50(10,48)49/h1,12,23-27,29H,2,13-22H2,3-10H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25?,26+,27?,29+/m0/s1
• InChIKey: NVVQTBDBHKKIQT-LZLGUARXSA-N
• XLogP: 1.84
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (CID 143362326) is (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is C#CCCC(NC(=O)C1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)CS(C)(=O)=O)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The InChIKey is NVVQTBDBHKKIQT-LZLGUARXSA-N. The full InChI is InChI=1S/C36H58N6O7S/c1-11-13-14-25(28(43)31(45)37-19-12-2)38-30(44)27-23-15-16-36(17-18-36)24(23)20-42(27)32(46)29(35(6,7)8)40-33(47)39-26(34(3,4)5)21-41(9)22-50(10,48)49/h1,12,23-27,29H,2,13-22H2,3-10H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25?,26+,27?,29+/m0/s1.

What are the key properties of (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

(3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 718.96 g/mol, XLogP of 1.84, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonylmethyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 143362326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).