[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

C27H35ClN4O4 — CID 25024829

IUPAC[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(NC(=O)Cc3ccccc3Cl)CCN(C(=O)C(C)(C)N)CC2)cc1
InChIInChI=1S/C27H35ClN4O4/c1-4-19-9-11-21(12-10-19)30-25(35)36-18-27(13-15-32(16-14-27)24(34)26(2,3)29)31-23(33)17-20-7-5-6-8-22(20)28/h5-12H,4,13-18,29H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyIWJJXUOKCNKTKF-UHFFFAOYSA-N
MW515.05 g/mol
LogP3.91
Rot. Bonds8

About [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 25024829) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID25024829
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC Name[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(NC(=O)Cc3ccccc3Cl)CCN(C(=O)C(C)(C)N)CC2)cc1
InChIInChI=1S/C27H35ClN4O4/c1-4-19-9-11-21(12-10-19)30-25(35)36-18-27(13-15-32(16-14-27)24(34)26(2,3)29)31-23(33)17-20-7-5-6-8-22(20)28/h5-12H,4,13-18,29H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyIWJJXUOKCNKTKF-UHFFFAOYSA-N
XLogP3.91
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-aminoacetyl)-4-[(2-phenylacetyl)amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 91165724
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[1-(2-aminoacetyl)-3-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-3-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163088
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(4-amino-2-hydroxybutanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163369
[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
CID 87761367
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl N-(4-ethylphenyl)carbamate
CID 59778513
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163426
[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
CID 91330609

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (CID 25024829) is [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCC2(NC(=O)Cc3ccccc3Cl)CCN(C(=O)C(C)(C)N)CC2)cc1.
What is the InChIKey of [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is IWJJXUOKCNKTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-4-19-9-11-21(12-10-19)30-25(35)36-18-27(13-15-32(16-14-27)24(34)26(2,3)29)31-23(33)17-20-7-5-6-8-22(20)28/h5-12H,4,13-18,29H2,1-3H3,(H,30,35)(H,31,33).
What are the key properties of [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 515.05 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 25024829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).