[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

C31H36N4O3 — CID 121439140

IUPAC[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1
InChIInChI=1S/C31H36N4O3/c1-35(30(37)38)25-14-8-21(9-15-25)18-29(36)34-28-19-26(22-6-3-2-4-7-22)27(20-33-28)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,25H,5,8-9,14-18,32H2,1H3,(H,37,38)(H,33,34,36)
InChIKeyOQUACWWADYXMEZ-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.25
Rot. Bonds7

About [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121439140) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
PubChem CID121439140
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1
InChIInChI=1S/C31H36N4O3/c1-35(30(37)38)25-14-8-21(9-15-25)18-29(36)34-28-19-26(22-6-3-2-4-7-22)27(20-33-28)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,25H,5,8-9,14-18,32H2,1H3,(H,37,38)(H,33,34,36)
InChIKeyOQUACWWADYXMEZ-UHFFFAOYSA-N
XLogP6.25
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121439140) is [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)cn2)CC1.
What is the InChIKey of [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is OQUACWWADYXMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-35(30(37)38)25-14-8-21(9-15-25)18-29(36)34-28-19-26(22-6-3-2-4-7-22)27(20-33-28)23-10-12-24(13-11-23)31(32)16-5-17-31/h2-4,6-7,10-13,19-21,25H,5,8-9,14-18,32H2,1H3,(H,37,38)(H,33,34,36).
What are the key properties of [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 512.65 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121439140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).