5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid

C29H41N3O3 — CID 18361146

IUPAC5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
SMILESCc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C29H41N3O3/c1-21-9-6-7-12-24(21)26-19-23(20-32(2)18-16-22-10-4-3-5-11-22)14-15-25(26)28(33)31-27(29(34)35)13-8-17-30/h6-7,9,12,14-15,19,22,27H,3-5,8,10-11,13,16-18,20,30H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyYSFCGIFYSWAYMT-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.99
Rot. Bonds12

About 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid

5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid (PubChem CID 18361146) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
PubChem CID18361146
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid
SMILESCc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCCN)C(=O)O
InChIInChI=1S/C29H41N3O3/c1-21-9-6-7-12-24(21)26-19-23(20-32(2)18-16-22-10-4-3-5-11-22)14-15-25(26)28(33)31-27(29(34)35)13-8-17-30/h6-7,9,12,14-15,19,22,27H,3-5,8,10-11,13,16-18,20,30H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyYSFCGIFYSWAYMT-UHFFFAOYSA-N
XLogP4.99
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 18361442
lithium 2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-5-methoxypentanoate
CID 20699199
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284
(2S)-2-[[4-[[[(2R)-1-cyclohexylbutan-2-yl]-[(3,5-difluorophenyl)methyl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 149051121

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid (CID 18361146) is 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid is Cc1ccccc1-c1cc(CN(C)CCC2CCCCC2)ccc1C(=O)NC(CCCN)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid?
The InChIKey is YSFCGIFYSWAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-21-9-6-7-12-24(21)26-19-23(20-32(2)18-16-22-10-4-3-5-11-22)14-15-25(26)28(33)31-27(29(34)35)13-8-17-30/h6-7,9,12,14-15,19,22,27H,3-5,8,10-11,13,16-18,20,30H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid?
5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid has a molecular weight of 479.67 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 18361146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).