(3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C39H59N6O5P — CID 89298361

About (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 89298361) has the molecular formula C39H59N6O5P and a molecular weight of 722.91 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 89298361
• Molecular Formula: C39H59N6O5P
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.43
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=C(NC1CC1)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N/C(=C\P)C(NC(=O)c1cccc(=O)[nH]1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C39H59N6O5P/c1-6-12-28(34(47)23(2)40-26-19-20-26)43-37(49)33-27-16-10-15-25(27)21-45(33)38(50)35(39(3,4)5)42-30(22-51)32(24-13-8-7-9-14-24)44-36(48)29-17-11-18-31(46)41-29/h11,17-18,22,24-28,32-33,35,40,42H,2,6-10,12-16,19-21,51H2,1,3-5H3,(H,41,46)(H,43,49)(H,44,48)/b30-22-/t25-,27-,28-,32?,33-,35+/m0/s1
• InChIKey: LINDQPWOZNDDQN-BOQFZTDZSA-N
• XLogP: 4.52
• TPSA: 152.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 89298361) is (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-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-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=C(NC1CC1)C(=O)[C@H](CCC)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N/C(=C\P)C(NC(=O)c1cccc(=O)[nH]1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is LINDQPWOZNDDQN-BOQFZTDZSA-N. The full InChI is InChI=1S/C39H59N6O5P/c1-6-12-28(34(47)23(2)40-26-19-20-26)43-37(49)33-27-16-10-15-25(27)21-45(33)38(50)35(39(3,4)5)42-30(22-51)32(24-13-8-7-9-14-24)44-36(48)29-17-11-18-31(46)41-29/h11,17-18,22,24-28,32-33,35,40,42H,2,6-10,12-16,19-21,51H2,1,3-5H3,(H,41,46)(H,43,49)(H,44,48)/b30-22-/t25-,27-,28-,32?,33-,35+/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 722.91 g/mol, XLogP of 4.52, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(Z)-3-cyclohexyl-3-[(6-oxo-1H-pyridine-2-carbonyl)amino]-1-phosphanylprop-1-en-2-yl]amino]-3,3-dimethylbutanoyl]-N-[(4S)-2-(cyclopropylamino)-3-oxohept-1-en-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 89298361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).