4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid

C29H32N4O5 — CID 10164775

IUPAC4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NCC(=O)N(CC(C)C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H32N4O5/c1-19(2)18-33(24-14-10-22(11-15-24)28(36)37)27(35)17-30-26(34)16-21-8-12-23(13-9-21)31-29(38)32-25-7-5-4-6-20(25)3/h4-15,19H,16-18H2,1-3H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyHGCYFESNRJGCMV-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.69
Rot. Bonds10

About 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid

4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid (PubChem CID 10164775) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
PubChem CID10164775
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NCC(=O)N(CC(C)C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H32N4O5/c1-19(2)18-33(24-14-10-22(11-15-24)28(36)37)27(35)17-30-26(34)16-21-8-12-23(13-9-21)31-29(38)32-25-7-5-4-6-20(25)3/h4-15,19H,16-18H2,1-3H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyHGCYFESNRJGCMV-UHFFFAOYSA-N
XLogP4.69
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid with MolForge

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Related Compounds

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
CID 21032484
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
N-[2-(2-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 2224642
acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
CID 176713402
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoic acid
CID 59991852
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611
N-[4-(2-anilino-2-oxoethyl)phenyl]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 46045963
methyl 2-[[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]carbamoylamino]acetate
CID 11145392
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid (CID 10164775) is 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NCC(=O)N(CC(C)C)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid?
The InChIKey is HGCYFESNRJGCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-19(2)18-33(24-14-10-22(11-15-24)28(36)37)27(35)17-30-26(34)16-21-8-12-23(13-9-21)31-29(38)32-25-7-5-4-6-20(25)3/h4-15,19H,16-18H2,1-3H3,(H,30,34)(H,36,37)(H2,31,32,38).
What are the key properties of 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid?
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 10164775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).