(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide

C27H41N3O5 — CID 122595196

IUPAC(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(C)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C27H41N3O5/c1-5-20(25(28)31)29-26(32)21-13-9-10-14-30(21)27(33)23(18-11-7-6-8-12-18)19-15-17(2)24(35-4)22(16-19)34-3/h15-16,18,20-21,23H,5-14H2,1-4H3,(H2,28,31)(H,29,32)/t20-,21+,23+/m1/s1
InChIKeyAOGKRSSKIRGUON-GIWBLDEGSA-N
MW487.64 g/mol
LogP3.44
Rot. Bonds9

About (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide (PubChem CID 122595196) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
PubChem CID122595196
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(C)c(OC)c(OC)c1)C1CCCCC1)C(N)=O
InChIInChI=1S/C27H41N3O5/c1-5-20(25(28)31)29-26(32)21-13-9-10-14-30(21)27(33)23(18-11-7-6-8-12-18)19-15-17(2)24(35-4)22(16-19)34-3/h15-16,18,20-21,23H,5-14H2,1-4H3,(H2,28,31)(H,29,32)/t20-,21+,23+/m1/s1
InChIKeyAOGKRSSKIRGUON-GIWBLDEGSA-N
XLogP3.44
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

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-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
cyclopent-3-en-1-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595231
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(C)c(OC)c(OC)c1)C1CCCCC1)C(N)=O.
What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide?
The InChIKey is AOGKRSSKIRGUON-GIWBLDEGSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-5-20(25(28)31)29-26(32)21-13-9-10-14-30(21)27(33)23(18-11-7-6-8-12-18)19-15-17(2)24(35-4)22(16-19)34-3/h15-16,18,20-21,23H,5-14H2,1-4H3,(H2,28,31)(H,29,32)/t20-,21+,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide?
(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide has a molecular weight of 487.64 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 122595196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).