[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

C27H32ClN5O4 — CID 69163426

IUPAC[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(C(N)=O)c3ccccc3Cl)CCN(C(=O)C(N)CC#N)CC2)cc1
InChIInChI=1S/C27H32ClN5O4/c1-2-18-7-9-19(10-8-18)32-26(36)37-17-27(23(24(31)34)20-5-3-4-6-21(20)28)12-15-33(16-13-27)25(35)22(30)11-14-29/h3-10,22-23H,2,11-13,15-17,30H2,1H3,(H2,31,34)(H,32,36)
InChIKeyWBKWEAWLUMOTHM-UHFFFAOYSA-N
MW526.04 g/mol
LogP3.57
Rot. Bonds9

About [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 69163426) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID69163426
Molecular FormulaC27H32ClN5O4
Molecular Weight526.04 g/mol
Exact Mass525.21
IUPAC Name[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(C(N)=O)c3ccccc3Cl)CCN(C(=O)C(N)CC#N)CC2)cc1
InChIInChI=1S/C27H32ClN5O4/c1-2-18-7-9-19(10-8-18)32-26(36)37-17-27(23(24(31)34)20-5-3-4-6-21(20)28)12-15-33(16-13-27)25(35)22(30)11-14-29/h3-10,22-23H,2,11-13,15-17,30H2,1H3,(H2,31,34)(H,32,36)
InChIKeyWBKWEAWLUMOTHM-UHFFFAOYSA-N
XLogP3.57
TPSA151.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(4-amino-2-hydroxybutanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163369
[1-(2-aminoacetyl)-3-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-3-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163088
[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-1,3,4-thiadiazol-2-yl)carbamate
CID 66622654
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate
CID 66622624
[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
CID 25026014
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[1-(2-aminoacetyl)-4-[(2-phenylacetyl)amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 91165724
[(1R)-1-(2-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9306915

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (CID 69163426) is [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCC2(C(C(N)=O)c3ccccc3Cl)CCN(C(=O)C(N)CC#N)CC2)cc1.
What is the InChIKey of [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is WBKWEAWLUMOTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-2-18-7-9-19(10-8-18)32-26(36)37-17-27(23(24(31)34)20-5-3-4-6-21(20)28)12-15-33(16-13-27)25(35)22(30)11-14-29/h3-10,22-23H,2,11-13,15-17,30H2,1H3,(H2,31,34)(H,32,36).
What are the key properties of [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 526.04 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 69163426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).