2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

C28H43N3O6 — CID 140744043

IUPAC2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCOc1cc([C@@H](C(=O)N2CCCCC2(C(N)=O)[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H43N3O6/c1-17(2)23(25(29)32)28(27(30)34)13-9-10-14-31(28)26(33)22(18-11-7-6-8-12-18)19-15-20(35-3)24(37-5)21(16-19)36-4/h15-18,22-23H,6-14H2,1-5H3,(H2,29,32)(H2,30,34)/t22-,23+,28?/m0/s1
InChIKeySIWOZHHIDFGMPP-SYDXZMBCSA-N
MW517.67 g/mol
LogP3.37
Rot. Bonds10

About 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (PubChem CID 140744043) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
PubChem CID140744043
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Name2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCOc1cc([C@@H](C(=O)N2CCCCC2(C(N)=O)[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H43N3O6/c1-17(2)23(25(29)32)28(27(30)34)13-9-10-14-31(28)26(33)22(18-11-7-6-8-12-18)19-15-20(35-3)24(37-5)21(16-19)36-4/h15-18,22-23H,6-14H2,1-5H3,(H2,29,32)(H2,30,34)/t22-,23+,28?/m0/s1
InChIKeySIWOZHHIDFGMPP-SYDXZMBCSA-N
XLogP3.37
TPSA134.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid
CID 122584168
(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid
CID 122583857
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 123736347
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
(2R)-2-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]pentanediamide
CID 144808923
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146233294
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
CID 122595196
(2S)-N-(1-carbamoylcyclohexyl)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propyl]piperidine-2-carboxamide
CID 146233245

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The IUPAC name of 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (CID 140744043) is 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is COc1cc([C@@H](C(=O)N2CCCCC2(C(N)=O)[C@@H](C(N)=O)C(C)C)C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The InChIKey is SIWOZHHIDFGMPP-SYDXZMBCSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-17(2)23(25(29)32)28(27(30)34)13-9-10-14-31(28)26(33)22(18-11-7-6-8-12-18)19-15-20(35-3)24(37-5)21(16-19)36-4/h15-18,22-23H,6-14H2,1-5H3,(H2,29,32)(H2,30,34)/t22-,23+,28?/m0/s1.
What are the key properties of 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 140744043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).