(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

C35H58N4O5 — CID 143500125

IUPAC(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCCc1ccccc1/C(=C\N)CN(C(=O)[C@@H]1C[C@H](C(=O)NCCC(C)C)CN(C(OC)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C35H58N4O5/c1-25(2)17-18-37-32(40)27-20-28(23-38(22-27)34(43-7)44-35(3,4)5)33(41)39(30-15-16-30)24-29(21-36)31-14-9-8-12-26(31)13-10-11-19-42-6/h8-9,12,14,21,25,27-28,30,34H,10-11,13,15-20,22-24,36H2,1-7H3,(H,37,40)/b29-21-/t27-,28+,34?/m0/s1
InChIKeyCSVLZXDWKSSBRL-XQAPOVTNSA-N
MW614.87 g/mol
LogP4.79
Rot. Bonds17

About (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide

(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (PubChem CID 143500125) has the molecular formula C35H58N4O5 and a molecular weight of 614.87 g/mol. Its IUPAC name is (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
PubChem CID143500125
Molecular FormulaC35H58N4O5
Molecular Weight614.87 g/mol
Exact Mass614.44
IUPAC Name(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
SMILESCOCCCCc1ccccc1/C(=C\N)CN(C(=O)[C@@H]1C[C@H](C(=O)NCCC(C)C)CN(C(OC)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C35H58N4O5/c1-25(2)17-18-37-32(40)27-20-28(23-38(22-27)34(43-7)44-35(3,4)5)33(41)39(30-15-16-30)24-29(21-36)31-14-9-8-12-26(31)13-10-11-19-42-6/h8-9,12,14,21,25,27-28,30,34H,10-11,13,15-20,22-24,36H2,1-7H3,(H,37,40)/b29-21-/t27-,28+,34?/m0/s1
InChIKeyCSVLZXDWKSSBRL-XQAPOVTNSA-N
XLogP4.79
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide with MolForge

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Related Compounds

5-N-cyclopropyl-3-N-[[9-(4-methoxybutyl)xanthen-9-yl]methyl]-1-methyl-5-N-(3-methylbutyl)piperidine-3,5-dicarboxamide
CID 143321756
2-(5-methylhexyl)benzoic acid
CID 122392323
(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
(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
CID 24875443
N-(3-methylbutyl)-1-[2-[[2-(2-methylpropyl)benzoyl]amino]benzoyl]piperidine-4-carboxamide
CID 166782044
2-(6-methylheptyl)benzoic acid
CID 23133407
1-[2-(2-methoxyphenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 113184412
(3S,5R)-5-amino-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 67273331
1-N-(2-methoxyethyl)-4-N-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146508
(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen
CID 143499817
3-(2-chlorobenzoyl)-N-(3-methoxypropyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748221
N-(3-methylbutyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239994

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide (CID 143500125) is (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is COCCCCc1ccccc1/C(=C\N)CN(C(=O)[C@@H]1C[C@H](C(=O)NCCC(C)C)CN(C(OC)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
The InChIKey is CSVLZXDWKSSBRL-XQAPOVTNSA-N. The full InChI is InChI=1S/C35H58N4O5/c1-25(2)17-18-37-32(40)27-20-28(23-38(22-27)34(43-7)44-35(3,4)5)33(41)39(30-15-16-30)24-29(21-36)31-14-9-8-12-26(31)13-10-11-19-42-6/h8-9,12,14,21,25,27-28,30,34H,10-11,13,15-20,22-24,36H2,1-7H3,(H,37,40)/b29-21-/t27-,28+,34?/m0/s1.
What are the key properties of (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide has a molecular weight of 614.87 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-[(E)-3-amino-2-[2-(4-methoxybutyl)phenyl]prop-2-enyl]-5-N-cyclopropyl-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-3-N-(3-methylbutyl)piperidine-3,5-dicarboxamide is sourced from PubChem (CID 143500125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).