[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid

C32H38N4O3 — CID 121439076

About [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid

[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid (PubChem CID 121439076) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid
• PubChem CID: 121439076
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C1CCC(C(C=O)CNc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C32H38N4O3/c1-36(31(38)39)28-14-10-22(11-15-28)25(21-37)19-34-27-18-29(23-6-3-2-4-7-23)30(35-20-27)24-8-12-26(13-9-24)32(33)16-5-17-32/h2-4,6-9,12-13,18,20-22,25,28,34H,5,10-11,14-17,19,33H2,1H3,(H,38,39)
• InChIKey: UCCBSLKIXNXRJW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?

The IUPAC name of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid (CID 121439076) is [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid.

What is the SMILES notation for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?

The canonical SMILES for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(C(C=O)CNc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?

The InChIKey is UCCBSLKIXNXRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-36(31(38)39)28-14-10-22(11-15-28)25(21-37)19-34-27-18-29(23-6-3-2-4-7-23)30(35-20-27)24-8-12-26(13-9-24)32(33)16-5-17-32/h2-4,6-9,12-13,18,20-22,25,28,34H,5,10-11,14-17,19,33H2,1H3,(H,38,39).

What are the key properties of [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid?

[4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid has a molecular weight of 526.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-3-oxopropan-2-yl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121439076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).