2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid

C32H37ClN4O5 — CID 20737979

IUPAC2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N(CCC2CCN(CC(=O)O)CC2)Cc2ccccc2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C32H37ClN4O5/c1-42-29-19-25(11-12-28(29)35-32(41)34-27-10-6-5-9-26(27)33)20-30(38)37(21-24-7-3-2-4-8-24)18-15-23-13-16-36(17-14-23)22-31(39)40/h2-12,19,23H,13-18,20-22H2,1H3,(H,39,40)(H2,34,35,41)
InChIKeyUYERUEDOIMGHTH-UHFFFAOYSA-N
MW593.12 g/mol
LogP5.75
Rot. Bonds12

About 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid

2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid (PubChem CID 20737979) has the molecular formula C32H37ClN4O5 and a molecular weight of 593.12 g/mol. Its IUPAC name is 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid
PubChem CID20737979
Molecular FormulaC32H37ClN4O5
Molecular Weight593.12 g/mol
Exact Mass592.25
IUPAC Name2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N(CCC2CCN(CC(=O)O)CC2)Cc2ccccc2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C32H37ClN4O5/c1-42-29-19-25(11-12-28(29)35-32(41)34-27-10-6-5-9-26(27)33)20-30(38)37(21-24-7-3-2-4-8-24)18-15-23-13-16-36(17-14-23)22-31(39)40/h2-12,19,23H,13-18,20-22H2,1H3,(H,39,40)(H2,34,35,41)
InChIKeyUYERUEDOIMGHTH-UHFFFAOYSA-N
XLogP5.75
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

4-[2-[[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-(2-morpholin-4-ylethyl)amino]ethoxy]benzoic acid
CID 20738273
2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
CID 20737905
2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
2-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16554623
2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 58828992
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 20738032
2-(4-benzylpiperidin-1-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2573036
2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 23644723
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid (CID 20737979) is 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid is COc1cc(CC(=O)N(CCC2CCN(CC(=O)O)CC2)Cc2ccccc2)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid?
The InChIKey is UYERUEDOIMGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O5/c1-42-29-19-25(11-12-28(29)35-32(41)34-27-10-6-5-9-26(27)33)20-30(38)37(21-24-7-3-2-4-8-24)18-15-23-13-16-36(17-14-23)22-31(39)40/h2-12,19,23H,13-18,20-22H2,1H3,(H,39,40)(H2,34,35,41).
What are the key properties of 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid?
2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid has a molecular weight of 593.12 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[benzyl-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]ethyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 20737979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).