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

C29H45N3O6 — CID 146216579

IUPAC(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCCC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)C(c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C29H45N3O6/c1-6-18(2)25(27(30)33)31-28(34)21-14-10-11-15-32(21)29(35)24(19-12-8-7-9-13-19)20-16-22(36-3)26(38-5)23(17-20)37-4/h16-19,21,24-25H,6-15H2,1-5H3,(H2,30,33)(H,31,34)/t18?,21-,24?,25?/m0/s1
InChIKeyMQJCJJKOAZAQMY-MHVTXIJLSA-N
MW531.69 g/mol
LogP3.77
Rot. Bonds11

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

(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (PubChem CID 146216579) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
PubChem CID146216579
Molecular FormulaC29H45N3O6
Molecular Weight531.69 g/mol
Exact Mass531.33
IUPAC Name(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
SMILESCCC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)C(c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C29H45N3O6/c1-6-18(2)25(27(30)33)31-28(34)21-14-10-11-15-32(21)29(35)24(19-12-8-7-9-13-19)20-16-22(36-3)26(38-5)23(17-20)37-4/h16-19,21,24-25H,6-15H2,1-5H3,(H2,30,33)(H,31,34)/t18?,21-,24?,25?/m0/s1
InChIKeyMQJCJJKOAZAQMY-MHVTXIJLSA-N
XLogP3.77
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146233294
(2R)-2-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]pentanediamide
CID 144808923
(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
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 123736347
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
2-[3-[1-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid
CID 123391808
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 163204279
(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
CID 158438395

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide (CID 146216579) is (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is CCC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)C(c1cc(OC)c(OC)c(OC)c1)C1CCCCC1)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
The InChIKey is MQJCJJKOAZAQMY-MHVTXIJLSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-6-18(2)25(27(30)33)31-28(34)21-14-10-11-15-32(21)29(35)24(19-12-8-7-9-13-19)20-16-22(36-3)26(38-5)23(17-20)37-4/h16-19,21,24-25H,6-15H2,1-5H3,(H2,30,33)(H,31,34)/t18?,21-,24?,25?/m0/s1.
What are the key properties of (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide?
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 146216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).