3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid

C29H38N2O5 — CID 54407899

IUPAC3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NCC(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C29H38N2O5/c1-36-29(35)24-14-16-25(17-15-24)31-28(34)26(18-22-10-6-3-7-11-22)30-20-23(19-27(32)33)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-17,22-23,26,30H,3,6-7,10-13,18-20H2,1H3,(H,31,34)(H,32,33)
InChIKeyVSAWGHKNHDEJIW-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.06
Rot. Bonds13

About 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid

3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid (PubChem CID 54407899) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid
PubChem CID54407899
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NCC(CCc2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C29H38N2O5/c1-36-29(35)24-14-16-25(17-15-24)31-28(34)26(18-22-10-6-3-7-11-22)30-20-23(19-27(32)33)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-17,22-23,26,30H,3,6-7,10-13,18-20H2,1H3,(H,31,34)(H,32,33)
InChIKeyVSAWGHKNHDEJIW-UHFFFAOYSA-N
XLogP5.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid with MolForge

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Related Compounds

methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
3-benzylsulfanyl-4-[[1-(4-methoxycarbonylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54541428
(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017288
12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017286
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
(2S)-2-(cyclohexylmethylamino)-N-(4-methoxyphenyl)propanamide
CID 2351355
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
[3-(cyclohexylmethyl)-6-phenylhexyl]benzene
CID 173252623
methyl 4-(2-phenylethylamino)benzoate
CID 43217242

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid?
The IUPAC name of 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid (CID 54407899) is 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid.
What is the SMILES notation for 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid?
The canonical SMILES for 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)NCC(CCc2ccccc2)CC(=O)O)cc1.
What is the InChIKey of 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid?
The InChIKey is VSAWGHKNHDEJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-36-29(35)24-14-16-25(17-15-24)31-28(34)26(18-22-10-6-3-7-11-22)30-20-23(19-27(32)33)13-12-21-8-4-2-5-9-21/h2,4-5,8-9,14-17,22-23,26,30H,3,6-7,10-13,18-20H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid?
3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid has a molecular weight of 494.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid is sourced from PubChem (CID 54407899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).