N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide

C42H51N3O7 — CID 10462501

IUPACN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1
InChIInChI=1S/C42H51N3O7/c1-44-22-20-33(21-23-44)42(48)45(24-19-30-15-17-35(49-2)18-16-30)28-37(46)36(25-31-11-7-5-8-12-31)43-41(47)34-26-38(50-3)40(39(27-34)51-4)52-29-32-13-9-6-10-14-32/h5-18,26-27,33,36-37,46H,19-25,28-29H2,1-4H3,(H,43,47)/t36-,37-/m0/s1
InChIKeyYAFCWMRGCHJDGO-BCRBLDSWSA-N
MW709.88 g/mol
LogP5.41
Rot. Bonds17

About N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide

N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide (PubChem CID 10462501) has the molecular formula C42H51N3O7 and a molecular weight of 709.88 g/mol. Its IUPAC name is N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
PubChem CID10462501
Molecular FormulaC42H51N3O7
Molecular Weight709.88 g/mol
Exact Mass709.37
IUPAC NameN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1
InChIInChI=1S/C42H51N3O7/c1-44-22-20-33(21-23-44)42(48)45(24-19-30-15-17-35(49-2)18-16-30)28-37(46)36(25-31-11-7-5-8-12-31)43-41(47)34-26-38(50-3)40(39(27-34)51-4)52-29-32-13-9-6-10-14-32/h5-18,26-27,33,36-37,46H,19-25,28-29H2,1-4H3,(H,43,47)/t36-,37-/m0/s1
InChIKeyYAFCWMRGCHJDGO-BCRBLDSWSA-N
XLogP5.41
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Trimethobenzamide
CID 5577
Trimethobenzamide Hydrochloride
CID 68385
4-(benzyloxy)-N-((1-(dimethylamino)cyclopentyl)methyl)-3,5-dimethoxybenzamide
CID 5311287
Carbamic acid, (1,3-dimethylbutyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 460131
Cyclohexanecarboxylic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075895
N-((1S,2S)-3-{(2-Benzo[1,3]dioxol-5-yl-ethyl)-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionyl]-amino}-1-benzyl-2-hydroxy-propyl)-4-benzyloxy-3,5-dimethoxy-benzamide
CID 446918
{3-[(1r)-1-[({(2s)-1-[(2s)-2-Cyclohexyl-2-(3,4,5-Trimethoxyphenyl)acetyl]piperidin-2-Yl}carbonyl)amino]-3-(3,4-Dimethoxyphenyl)propyl]phenoxy}acetic Acid
CID 117967835
(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 69226666
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanamide
CID 10260141
3,4,5-triethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 1084016
3,4,5-triethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2915951
3,4-dimethoxy-N-[2-(3-phenoxyphenoxy)ethyl]benzamide
CID 4065417

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide (CID 10462501) is N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide is COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is YAFCWMRGCHJDGO-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H51N3O7/c1-44-22-20-33(21-23-44)42(48)45(24-19-30-15-17-35(49-2)18-16-30)28-37(46)36(25-31-11-7-5-8-12-31)43-41(47)34-26-38(50-3)40(39(27-34)51-4)52-29-32-13-9-6-10-14-32/h5-18,26-27,33,36-37,46H,19-25,28-29H2,1-4H3,(H,43,47)/t36-,37-/m0/s1.
What are the key properties of N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide?
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 709.88 g/mol, XLogP of 5.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 10462501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).