2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

C27H30Cl2N2O5 — CID 143568172

IUPAC2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H30Cl2N2O5/c28-22-13-19(16-6-8-17(9-7-16)25(33)30-24(15-32)27(35)36)14-23(29)21(22)12-18-10-11-31(26(18)34)20-4-2-1-3-5-20/h6-9,13-14,18,20,24,32H,1-5,10-12,15H2,(H,30,33)(H,35,36)
InChIKeyLLQMVSUUORPKIN-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.56
Rot. Bonds8

About 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid

2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 143568172) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
PubChem CID143568172
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Name2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1
InChIInChI=1S/C27H30Cl2N2O5/c28-22-13-19(16-6-8-17(9-7-16)25(33)30-24(15-32)27(35)36)14-23(29)21(22)12-18-10-11-31(26(18)34)20-4-2-1-3-5-20/h6-9,13-14,18,20,24,32H,1-5,10-12,15H2,(H,30,33)(H,35,36)
InChIKeyLLQMVSUUORPKIN-UHFFFAOYSA-N
XLogP4.56
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
CID 11569665
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
CID 67522818
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621905
3-[(2-chloro-6-pyridin-3-ylphenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11530775
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
tert-butyl 3-[3-chloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoate
CID 59299462
tert-butyl 4-[3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671541
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid (CID 143568172) is 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is LLQMVSUUORPKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c28-22-13-19(16-6-8-17(9-7-16)25(33)30-24(15-32)27(35)36)14-23(29)21(22)12-18-10-11-31(26(18)34)20-4-2-1-3-5-20/h6-9,13-14,18,20,24,32H,1-5,10-12,15H2,(H,30,33)(H,35,36).
What are the key properties of 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid?
2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 533.45 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 143568172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).