(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide

C30H42N4O5 — CID 158438395

IUPAC(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
SMILESCOc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)CC(Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(C)c1OC
InChIInChI=1S/C30H42N4O5/c1-19-13-21(16-26(38-2)28(19)39-3)27(20-9-5-4-6-10-20)30(37)34-12-8-7-11-24(34)25(35)15-22(29(31)36)14-23-17-32-18-33-23/h13,16-18,20,22,24,27H,4-12,14-15H2,1-3H3,(H2,31,36)(H,32,33)/t22?,24-,27-/m0/s1
InChIKeyHCMYRNPBRFKABF-UUFAAFCLSA-N
MW538.69 g/mol
LogP4.08
Rot. Bonds11

About (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide

(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide (PubChem CID 158438395) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
PubChem CID158438395
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
SMILESCOc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)CC(Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(C)c1OC
InChIInChI=1S/C30H42N4O5/c1-19-13-21(16-26(38-2)28(19)39-3)27(20-9-5-4-6-10-20)30(37)34-12-8-7-11-24(34)25(35)15-22(29(31)36)14-23-17-32-18-33-23/h13,16-18,20,22,24,27H,4-12,14-15H2,1-3H3,(H2,31,36)(H,32,33)/t22?,24-,27-/m0/s1
InChIKeyHCMYRNPBRFKABF-UUFAAFCLSA-N
XLogP4.08
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide with MolForge

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Related Compounds

(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
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
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-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
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
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
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-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22655464
(2R)-1-[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71464374

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?
The IUPAC name of (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) is (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?
The canonical SMILES for (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide is COc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)CC(Cc2cnc[nH]2)C(N)=O)C2CCCCC2)cc(C)c1OC.
What is the InChIKey of (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?
The InChIKey is HCMYRNPBRFKABF-UUFAAFCLSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-19-13-21(16-26(38-2)28(19)39-3)27(20-9-5-4-6-10-20)30(37)34-12-8-7-11-24(34)25(35)15-22(29(31)36)14-23-17-32-18-33-23/h13,16-18,20,22,24,27H,4-12,14-15H2,1-3H3,(H2,31,36)(H,32,33)/t22?,24-,27-/m0/s1.
What are the key properties of (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide?
(2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide has a molecular weight of 538.69 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidin-2-yl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide is sourced from PubChem (CID 158438395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).