propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate

C35H44N4O4 — CID 121449249

About propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate

propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate (PubChem CID 121449249) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
• PubChem CID: 121449249
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
• SMILES: CC(C)OC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
• InChI: InChI=1S/C35H44N4O4/c1-23(2)43-33(41)39(4)28-16-10-24(11-17-28)18-32(40)38-31-19-29(25-8-6-5-7-9-25)30(20-37-31)26-12-14-27(15-13-26)35(36)21-34(3,42)22-35/h5-9,12-15,19-20,23-24,28,42H,10-11,16-18,21-22,36H2,1-4H3,(H,37,38,40)
• InChIKey: NMXBYZMDMUTQEU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 117.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate?

The IUPAC name of propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate (CID 121449249) is propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate.

What is the SMILES notation for propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate?

The canonical SMILES for propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate is CC(C)OC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1.

What is the InChIKey of propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate?

The InChIKey is NMXBYZMDMUTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-23(2)43-33(41)39(4)28-16-10-24(11-17-28)18-32(40)38-31-19-29(25-8-6-5-7-9-25)30(20-37-31)26-12-14-27(15-13-26)35(36)21-34(3,42)22-35/h5-9,12-15,19-20,23-24,28,42H,10-11,16-18,21-22,36H2,1-4H3,(H,37,38,40).

What are the key properties of propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate?

propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 584.76 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 121449249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).