(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen

C29H49N3O4 — CID 143499817

IUPAC(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen
SMILESCOCCC/C=C\c1cc(C(=O)N(C[C@@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)ccc1OC.[H][H].[H][H]
InChIInChI=1S/C29H45N3O4.2H2/c1-21(2)13-14-31-28(33)25-16-22(18-30-19-25)20-32(26-10-11-26)29(34)24-9-12-27(36-4)23(17-24)8-6-5-7-15-35-3;;/h6,8-9,12,17,21-22,25-26,30H,5,7,10-11,13-16,18-20H2,1-4H3,(H,31,33);2*1H/b8-6-;;/t22-,25-;;/m0../s1
InChIKeyTYZGIALDAZXNHQ-SUNJQURVSA-N
MW503.73 g/mol
LogP4.62
Rot. Bonds14

About (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen

(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen (PubChem CID 143499817) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen
PubChem CID143499817
Molecular FormulaC29H49N3O4
Molecular Weight503.73 g/mol
Exact Mass503.37
IUPAC Name(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen
SMILESCOCCC/C=C\c1cc(C(=O)N(C[C@@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)ccc1OC.[H][H].[H][H]
InChIInChI=1S/C29H45N3O4.2H2/c1-21(2)13-14-31-28(33)25-16-22(18-30-19-25)20-32(26-10-11-26)29(34)24-9-12-27(36-4)23(17-24)8-6-5-7-15-35-3;;/h6,8-9,12,17,21-22,25-26,30H,5,7,10-11,13-16,18-20H2,1-4H3,(H,31,33);2*1H/b8-6-;;/t22-,25-;;/m0../s1
InChIKeyTYZGIALDAZXNHQ-SUNJQURVSA-N
XLogP4.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.73
LogP ≤ 54.62
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

N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 59512323
2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 59512286
N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 11852841
4-methoxy-3-(3-methoxypropoxy)-N-[5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70910446
4-methoxy-3-(3-methoxypropoxy)-N-[(5S)-5-(phenoxymethyl)piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224270
N-(5-methoxypentyl)-5-methylpiperidine-3-carboxamide
CID 114130968
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 11561524
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 90744329
N-cyclopentyl-4-methoxy-3-(3-methoxypropoxy)-N-[2-(4-methylpyrrolidin-3-yl)ethyl]benzamide
CID 143248705
3-methoxy-4-(3-methylbutoxy)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463531
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146700

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen?
The IUPAC name of (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) is (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen?
The canonical SMILES for (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen is COCCC/C=C\c1cc(C(=O)N(C[C@@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)ccc1OC.[H][H].[H][H].
What is the InChIKey of (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen?
The InChIKey is TYZGIALDAZXNHQ-SUNJQURVSA-N. The full InChI is InChI=1S/C29H45N3O4.2H2/c1-21(2)13-14-31-28(33)25-16-22(18-30-19-25)20-32(26-10-11-26)29(34)24-9-12-27(36-4)23(17-24)8-6-5-7-15-35-3;;/h6,8-9,12,17,21-22,25-26,30H,5,7,10-11,13-16,18-20H2,1-4H3,(H,31,33);2*1H/b8-6-;;/t22-,25-;;/m0../s1.
What are the key properties of (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen?
(3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen has a molecular weight of 503.73 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[cyclopropyl-[4-methoxy-3-[(Z)-5-methoxypent-1-enyl]benzoyl]amino]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 143499817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).