4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid

C27H43N5O6 — CID 22063243

IUPAC4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C27H43N5O6/c1-26(2,3)38-25(37)32-13-9-20(10-14-32)22(33)29-21(17-19-7-5-4-6-8-19)23(34)30-27(18-28)11-15-31(16-12-27)24(35)36/h19-21H,4-17H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyRYQUWHHVJNLDEJ-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.24
Rot. Bonds6

About 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid

4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid (PubChem CID 22063243) has the molecular formula C27H43N5O6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
PubChem CID22063243
Molecular FormulaC27H43N5O6
Molecular Weight533.67 g/mol
Exact Mass533.32
IUPAC Name4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C27H43N5O6/c1-26(2,3)38-25(37)32-13-9-20(10-14-32)22(33)29-21(17-19-7-5-4-6-8-19)23(34)30-27(18-28)11-15-31(16-12-27)24(35)36/h19-21H,4-17H2,1-3H3,(H,29,33)(H,30,34)(H,35,36)
InChIKeyRYQUWHHVJNLDEJ-UHFFFAOYSA-N
XLogP3.24
TPSA152.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
CID 59901090
tert-butyl N-[1-[(4-cyanooxan-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 22260478
ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
CID 69415923
N-[1-[[4-cyano-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 131724467
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
N-[1-[[4-cyano-1-(2-methoxyphenyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260612
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
CID 70933972
4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22566353
N-[1-[[4-cyano-1-(3-phenylphenyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260432
N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 22260465

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid (CID 22063243) is 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is RYQUWHHVJNLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O6/c1-26(2,3)38-25(37)32-13-9-20(10-14-32)22(33)29-21(17-19-7-5-4-6-8-19)23(34)30-27(18-28)11-15-31(16-12-27)24(35)36/h19-21H,4-17H2,1-3H3,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid?
4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 22063243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).