ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate

C29H47N5O6 — CID 59901090

IUPACethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N5O6/c1-5-39-26(37)34-17-13-29(20-30,14-18-34)32-25(36)23(19-21-9-7-6-8-10-21)31-24(35)22-11-15-33(16-12-22)27(38)40-28(2,3)4/h21-23H,5-19H2,1-4H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyURIFEJFGJCWQNQ-QHCPKHFHSA-N
MW561.72 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate

ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate (PubChem CID 59901090) has the molecular formula C29H47N5O6 and a molecular weight of 561.72 g/mol. Its IUPAC name is ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
PubChem CID59901090
Molecular FormulaC29H47N5O6
Molecular Weight561.72 g/mol
Exact Mass561.35
IUPAC Nameethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H47N5O6/c1-5-39-26(37)34-17-13-29(20-30,14-18-34)32-25(36)23(19-21-9-7-6-8-10-21)31-24(35)22-11-15-33(16-12-22)27(38)40-28(2,3)4/h21-23H,5-19H2,1-4H3,(H,31,35)(H,32,36)/t23-/m0/s1
InChIKeyURIFEJFGJCWQNQ-QHCPKHFHSA-N
XLogP3.72
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22063243
ethyl 4-[(2-amino-3-cyclohexylpropanoyl)amino]-4-cyanopiperidine-1-carboxylate;hydrochloride
CID 69415923
tert-butyl N-[1-[(4-cyanooxan-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 22260478
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
N-[1-[[4-cyano-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 131724467
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
CID 10280601
N-[1-[[4-cyano-1-(2-methoxyphenyl)piperidin-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260612
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl 4-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 9470586
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
CID 70933972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is URIFEJFGJCWQNQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H47N5O6/c1-5-39-26(37)34-17-13-29(20-30,14-18-34)32-25(36)23(19-21-9-7-6-8-10-21)31-24(35)22-11-15-33(16-12-22)27(38)40-28(2,3)4/h21-23H,5-19H2,1-4H3,(H,31,35)(H,32,36)/t23-/m0/s1.
What are the key properties of ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate?
ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59901090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).