(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C48H75N7O6 — CID 147030660

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 147030660) has the molecular formula C48H75N7O6 and a molecular weight of 846.17 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 147030660
• Molecular Formula: C48H75N7O6
• Molecular Weight: 846.17 g/mol
• Exact Mass: 845.58
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C2(C)CCC(C3CCCCC3)C2)cn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C48H75N7O6/c1-6-14-35(40(56)45(60)51-33-21-22-33)52-44(59)39-34-20-13-19-32(34)28-55(39)46(61)41(47(2,3)4)54-43(58)38(30-17-11-8-12-18-30)53-42(57)36-26-50-37(27-49-36)48(5)24-23-31(25-48)29-15-9-7-10-16-29/h26-27,29-35,38-41,56H,6-25,28H2,1-5H3,(H,51,60)(H,52,59)(H,53,57)(H,54,58)/t31?,32-,34-,35-,38-,39-,40?,41+,48?/m0/s1
• InChIKey: AXNOJHNVIVVZLI-YPIPGKGQSA-N
• XLogP: 5.88
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 147030660) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C2(C)CCC(C3CCCCC3)C2)cn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is AXNOJHNVIVVZLI-YPIPGKGQSA-N. The full InChI is InChI=1S/C48H75N7O6/c1-6-14-35(40(56)45(60)51-33-21-22-33)52-44(59)39-34-20-13-19-32(34)28-55(39)46(61)41(47(2,3)4)54-43(58)38(30-17-11-8-12-18-30)53-42(57)36-26-50-37(27-49-36)48(5)24-23-31(25-48)29-15-9-7-10-16-29/h26-27,29-35,38-41,56H,6-25,28H2,1-5H3,(H,51,60)(H,52,59)(H,53,57)(H,54,58)/t31?,32-,34-,35-,38-,39-,40?,41+,48?/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 846.17 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[5-(3-cyclohexyl-1-methylcyclopentyl)pyrazine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 147030660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).