(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide

C34H56N4O6 — CID 163884427

IUPAC(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide
SMILESCCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)CN(C(O)OC(C)(C)C)C1)C1CCCCC1
InChIInChI=1S/C34H56N4O6/c1-8-43-21-28(23-12-10-9-11-13-23)36-31(39)24-16-25(20-37(19-24)33(41)44-34(4,5)6)32(40)38(26-14-15-26)30-17-29(42-7)27(18-35-30)22(2)3/h17-18,22-26,28,33,41H,8-16,19-21H2,1-7H3,(H,36,39)/t24-,25+,28+,33?/m0/s1
InChIKeyPWCONGAEALSIPJ-SLRRBQEBSA-N
MW616.84 g/mol
LogP4.84
Rot. Bonds13

About (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide

(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide (PubChem CID 163884427) has the molecular formula C34H56N4O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide
PubChem CID163884427
Molecular FormulaC34H56N4O6
Molecular Weight616.84 g/mol
Exact Mass616.42
IUPAC Name(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide
SMILESCCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)CN(C(O)OC(C)(C)C)C1)C1CCCCC1
InChIInChI=1S/C34H56N4O6/c1-8-43-21-28(23-12-10-9-11-13-23)36-31(39)24-16-25(20-37(19-24)33(41)44-34(4,5)6)32(40)38(26-14-15-26)30-17-29(42-7)27(18-35-30)22(2)3/h17-18,22-26,28,33,41H,8-16,19-21H2,1-7H3,(H,36,39)/t24-,25+,28+,33?/m0/s1
InChIKeyPWCONGAEALSIPJ-SLRRBQEBSA-N
XLogP4.84
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide with MolForge

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Related Compounds

(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide;2,3-dihydroxybutanedioic acid
CID 118709247
(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[4-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]piperidine-3,5-dicarboxamide;hydrochloride
CID 118709240
N-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 94456240
(3S,5R)-5-N-cyclopropyl-3-N-(1-ethoxypropan-2-yl)-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
CID 163693745
N-(2-amino-1-cyclohexylethyl)-3,5-dimethoxy-4-methylbenzamide;hydrochloride
CID 119592013
cycloheptyl-(2,4,5-trimethoxyphenyl)methanol
CID 82932669
N-(2-amino-1-cyclohexylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 119591423
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
ethyl 2-(2,4-dimethoxy-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117453752
N-(2-amino-1-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119589762
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
4-amino-N-(1-cyclohexylpropyl)-3-methoxybenzamide
CID 104782852

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide (CID 163884427) is (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide is CCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)CN(C(O)OC(C)(C)C)C1)C1CCCCC1.
What is the InChIKey of (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide?
The InChIKey is PWCONGAEALSIPJ-SLRRBQEBSA-N. The full InChI is InChI=1S/C34H56N4O6/c1-8-43-21-28(23-12-10-9-11-13-23)36-31(39)24-16-25(20-37(19-24)33(41)44-34(4,5)6)32(40)38(26-14-15-26)30-17-29(42-7)27(18-35-30)22(2)3/h17-18,22-26,28,33,41H,8-16,19-21H2,1-7H3,(H,36,39)/t24-,25+,28+,33?/m0/s1.
What are the key properties of (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide?
(3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide has a molecular weight of 616.84 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-N-[(1S)-1-cyclohexyl-2-ethoxyethyl]-5-N-cyclopropyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-N-(4-methoxy-5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 163884427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).