(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen

C35H55N3O4 — CID 143500195

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen
SMILESC=Cc1cccc(C)c1NC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cc(CCCCCOC)cc(OC)c2)C2CC2)C1.CC.[H][H].[H][H]
InChIInChI=1S/C33H45N3O4.C2H6.2H2/c1-5-26-12-9-10-23(2)31(26)35-32(37)27-19-28(21-34-20-27)33(38)36(29-13-14-29)22-25-16-24(17-30(18-25)40-4)11-7-6-8-15-39-3;1-2;;/h5,9-10,12,16-18,27-29,34H,1,6-8,11,13-15,19-22H2,2-4H3,(H,35,37);1-2H3;2*1H/t27-,28+;;;/m0.../s1
InChIKeyMBZTXPYIRLVORG-VKKDUPNPSA-N
MW581.84 g/mol
LogP6.88
Rot. Bonds14

About (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen

(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen (PubChem CID 143500195) has the molecular formula C35H55N3O4 and a molecular weight of 581.84 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen
PubChem CID143500195
Molecular FormulaC35H55N3O4
Molecular Weight581.84 g/mol
Exact Mass581.42
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen
SMILESC=Cc1cccc(C)c1NC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cc(CCCCCOC)cc(OC)c2)C2CC2)C1.CC.[H][H].[H][H]
InChIInChI=1S/C33H45N3O4.C2H6.2H2/c1-5-26-12-9-10-23(2)31(26)35-32(37)27-19-28(21-34-20-27)33(38)36(29-13-14-29)22-25-16-24(17-30(18-25)40-4)11-7-6-8-15-39-3;1-2;;/h5,9-10,12,16-18,27-29,34H,1,6-8,11,13-15,19-22H2,2-4H3,(H,35,37);1-2H3;2*1H/t27-,28+;;;/m0.../s1
InChIKeyMBZTXPYIRLVORG-VKKDUPNPSA-N
XLogP6.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide
CID 70313440
(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[3-(3-methoxypropoxy)-5-propan-2-ylphenyl]methyl]piperidine-3,5-dicarboxamide
CID 24876267
4-(3-chlorophenyl)-N-cyclopropyl-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
CID 68516978
2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid
CID 11848056
(3S,5R)-5-N-cyclopropyl-3-N-(1-hydroxy-4-methylpentan-2-yl)-5-N-[[5-(3-methoxypropoxy)-2,3-dimethylphenyl]methyl]piperidine-3,5-dicarboxamide
CID 24875716
(3S,4R)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062218
N-[[3-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
CID 91518240
N-cyclopropyl-N-[[3-(3-methoxypropyl)-5-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]piperidine-3-carboxamide;1,3-dichloro-5-methyl-2-(2-phenoxyethoxy)benzene
CID 143672263
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxy-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]piperidine-3-carboxamide
CID 42641453
(3R,4S)-N-cyclopropyl-N-[[3-(2-cyclopropyloxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
CID 24953518
(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
CID 24876002
N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-(6-methyl-2-oxo-1H-quinolin-4-yl)piperidine-3-carboxamide
CID 67068386

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen (CID 143500195) is (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen is C=Cc1cccc(C)c1NC(=O)[C@@H]1CNC[C@H](C(=O)N(Cc2cc(CCCCCOC)cc(OC)c2)C2CC2)C1.CC.[H][H].[H][H].
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen?
The InChIKey is MBZTXPYIRLVORG-VKKDUPNPSA-N. The full InChI is InChI=1S/C33H45N3O4.C2H6.2H2/c1-5-26-12-9-10-23(2)31(26)35-32(37)27-19-28(21-34-20-27)33(38)36(29-13-14-29)22-25-16-24(17-30(18-25)40-4)11-7-6-8-15-39-3;1-2;;/h5,9-10,12,16-18,27-29,34H,1,6-8,11,13-15,19-22H2,2-4H3,(H,35,37);1-2H3;2*1H/t27-,28+;;;/m0.../s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen?
(3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen has a molecular weight of 581.84 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-(2-ethenyl-6-methylphenyl)-5-N-[[3-methoxy-5-(5-methoxypentyl)phenyl]methyl]piperidine-3,5-dicarboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 143500195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).