3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C37H39N3O5 — CID 22311157

IUPAC3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C37H39N3O5/c41-34(36(43)44)24-38-35(42)30-17-15-26(16-18-30)25-40(32-21-19-28(20-22-32)27-9-3-1-4-10-27)37(45)39-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-8,11-22,27,34,41H,1,3-4,9-10,23-25H2,(H,38,42)(H,39,45)(H,43,44)
InChIKeyZNRGNFIZDUSDIP-UHFFFAOYSA-N
MW605.74 g/mol
LogP6.49
Rot. Bonds11

About 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 22311157) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID22311157
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Name3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C37H39N3O5/c41-34(36(43)44)24-38-35(42)30-17-15-26(16-18-30)25-40(32-21-19-28(20-22-32)27-9-3-1-4-10-27)37(45)39-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-8,11-22,27,34,41H,1,3-4,9-10,23-25H2,(H,38,42)(H,39,45)(H,43,44)
InChIKeyZNRGNFIZDUSDIP-UHFFFAOYSA-N
XLogP6.49
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10258106
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062686
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526613

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 22311157) is 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is ZNRGNFIZDUSDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O5/c41-34(36(43)44)24-38-35(42)30-17-15-26(16-18-30)25-40(32-21-19-28(20-22-32)27-9-3-1-4-10-27)37(45)39-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-8,11-22,27,34,41H,1,3-4,9-10,23-25H2,(H,38,42)(H,39,45)(H,43,44).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 605.74 g/mol, XLogP of 6.49, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 22311157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).