(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C29H27Cl2N3O4 — CID 24967604

IUPAC(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(CN2CCC[C@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1
InChIInChI=1S/C29H27Cl2N3O4/c30-24-4-1-5-25(31)27(24)28(35)33-26(29(36)37)15-19-10-12-22(13-11-19)38-23-3-2-14-34(18-23)17-21-8-6-20(16-32)7-9-21/h1,4-13,23,26H,2-3,14-15,17-18H2,(H,33,35)(H,36,37)/t23-,26-/m0/s1
InChIKeyDTYKHZCIPCJJEH-OZXSUGGESA-N
MW552.46 g/mol
LogP5.33
Rot. Bonds9

About (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 24967604) has the molecular formula C29H27Cl2N3O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID24967604
Molecular FormulaC29H27Cl2N3O4
Molecular Weight552.46 g/mol
Exact Mass551.14
IUPAC Name(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESN#Cc1ccc(CN2CCC[C@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1
InChIInChI=1S/C29H27Cl2N3O4/c30-24-4-1-5-25(31)27(24)28(35)33-26(29(36)37)15-19-10-12-22(13-11-19)38-23-3-2-14-34(18-23)17-21-8-6-20(16-32)7-9-21/h1,4-13,23,26H,2-3,14-15,17-18H2,(H,33,35)(H,36,37)/t23-,26-/m0/s1
InChIKeyDTYKHZCIPCJJEH-OZXSUGGESA-N
XLogP5.33
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
CID 24967601
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(4-methoxybenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68801227
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526554
N-[(2R)-1-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 31118974
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
[3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
CID 123513229
[(2S)-3-[3-(4-cyanophenoxy)piperidin-1-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chlorophenyl)carbamate
CID 90136044

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 24967604) is (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is N#Cc1ccc(CN2CCC[C@H](Oc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)C2)cc1.
What is the InChIKey of (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is DTYKHZCIPCJJEH-OZXSUGGESA-N. The full InChI is InChI=1S/C29H27Cl2N3O4/c30-24-4-1-5-25(31)27(24)28(35)33-26(29(36)37)15-19-10-12-22(13-11-19)38-23-3-2-14-34(18-23)17-21-8-6-20(16-32)7-9-21/h1,4-13,23,26H,2-3,14-15,17-18H2,(H,33,35)(H,36,37)/t23-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 552.46 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3S)-1-[(4-cyanophenyl)methyl]piperidin-3-yl]oxyphenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 24967604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).