(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C35H62N6O6S — CID 70318435

About (3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70318435) has the molecular formula C35H62N6O6S and a molecular weight of 694.98 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 70318435
• Molecular Formula: C35H62N6O6S
• Molecular Weight: 694.98 g/mol
• Exact Mass: 694.45
• IUPAC Name: (3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C35H62N6O6S/c1-13-15-16-24(27(42)30(44)36-19-14-2)37-29(43)26-22-17-18-35(9,10)23(22)20-41(26)31(45)28(34(6,7)8)39-32(46)38-25(33(3,4)5)21-40(11)48(12)47/h14,22-26,28H,2,13,15-21H2,1,3-12H3,(H,36,44)(H,37,43)(H2,38,39,46)/t22-,23-,24?,25+,26-,28+,48?/m0/s1
• InChIKey: ZZWPLNXZAIZHNQ-SWCXCKILSA-N
• XLogP: 3.15
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.98
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 70318435) is (3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-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-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is ZZWPLNXZAIZHNQ-SWCXCKILSA-N. The full InChI is InChI=1S/C35H62N6O6S/c1-13-15-16-24(27(42)30(44)36-19-14-2)37-29(43)26-22-17-18-35(9,10)23(22)20-41(26)31(45)28(34(6,7)8)39-32(46)38-25(33(3,4)5)21-40(11)48(12)47/h14,22-26,28H,2,13,15-21H2,1,3-12H3,(H,36,44)(H,37,43)(H2,38,39,46)/t22-,23-,24?,25+,26-,28+,48?/m0/s1.

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

(3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 694.98 g/mol, XLogP of 3.15, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfinyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70318435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).