2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid

C30H36N4O3 — CID 121439148

IUPAC2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid
SMILESCNC1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)O)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H36N4O3/c1-30(2,34-29(36)37)23-13-11-22(12-14-23)28-26(21-7-5-4-6-8-21)18-25(19-32-28)33-27(35)17-20-9-15-24(31-3)16-10-20/h4-8,11-14,18-20,24,31,34H,9-10,15-17H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyFVKCYUMHVOKKPU-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.03
Rot. Bonds8

About 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid

2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid (PubChem CID 121439148) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid
PubChem CID121439148
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid
SMILESCNC1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)O)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H36N4O3/c1-30(2,34-29(36)37)23-13-11-22(12-14-23)28-26(21-7-5-4-6-8-21)18-25(19-32-28)33-27(35)17-20-9-15-24(31-3)16-10-20/h4-8,11-14,18-20,24,31,34H,9-10,15-17H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyFVKCYUMHVOKKPU-UHFFFAOYSA-N
XLogP6.03
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-[4-[5-[[2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
CID 140840547
tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
CID 140840656
[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438771
[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl] N-methylcarbamate
CID 134208457
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
N-[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]propanamide
CID 141491061
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenyl-3-pyridinyl]-2-[4-(2-oxopropyl)cyclohexyl]acetamide
CID 149084920
[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid
CID 134208434
2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
CID 121438934
[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439054
[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438743
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid (CID 121439148) is 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid is CNC1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)O)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid?
The InChIKey is FVKCYUMHVOKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-30(2,34-29(36)37)23-13-11-22(12-14-23)28-26(21-7-5-4-6-8-21)18-25(19-32-28)33-27(35)17-20-9-15-24(31-3)16-10-20/h4-8,11-14,18-20,24,31,34H,9-10,15-17H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid?
2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid has a molecular weight of 500.64 g/mol, XLogP of 6.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[2-[4-(methylamino)cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 121439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).