1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C36H52N6O3 — CID 171105157

About 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 171105157) has the molecular formula C36H52N6O3 and a molecular weight of 616.85 g/mol. Its IUPAC name is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171105157
• Molecular Formula: C36H52N6O3
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.41
• IUPAC Name: 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)C(N/C=C(\N)C1CCCCC1)C(=O)N1CCCC1C(=O)NC(CN1CCOCC1)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C36H52N6O3/c1-36(2,3)33(39-24-30(37)28-8-5-4-6-9-28)35(44)42-19-7-10-32(42)34(43)40-31(25-41-20-22-45-23-21-41)29-13-11-26(12-14-29)27-15-17-38-18-16-27/h11-18,24,28,31-33,39H,4-10,19-23,25,37H2,1-3H3,(H,40,43)/b30-24-
• InChIKey: QENHECFTSQQKHD-KRUMMXJUSA-N
• XLogP: 4.61
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 171105157) is 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is CC(C)(C)C(N/C=C(\N)C1CCCCC1)C(=O)N1CCCC1C(=O)NC(CN1CCOCC1)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QENHECFTSQQKHD-KRUMMXJUSA-N. The full InChI is InChI=1S/C36H52N6O3/c1-36(2,3)33(39-24-30(37)28-8-5-4-6-9-28)35(44)42-19-7-10-32(42)34(43)40-31(25-41-20-22-45-23-21-41)29-13-11-26(12-14-29)27-15-17-38-18-16-27/h11-18,24,28,31-33,39H,4-10,19-23,25,37H2,1-3H3,(H,40,43)/b30-24-.

What are the key properties of 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 616.85 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-morpholin-4-yl-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).