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

C41H49N3O7 — CID 10327349

IUPACN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)cc1
InChIInChI=1S/C41H49N3O7/c1-48-34-16-14-29(15-17-34)20-23-44(41(47)32-18-21-42-22-19-32)27-36(45)35(24-30-10-6-4-7-11-30)43-40(46)33-25-37(49-2)39(38(26-33)50-3)51-28-31-12-8-5-9-13-31/h4-17,25-26,32,35-36,42,45H,18-24,27-28H2,1-3H3,(H,43,46)/t35-,36-/m0/s1
InChIKeyJULKXNJNDXUFKZ-ZPGRZCPFSA-N
MW695.86 g/mol
LogP5.06
Rot. Bonds17

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

N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 10327349) has the molecular formula C41H49N3O7 and a molecular weight of 695.86 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]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
PubChem CID10327349
Molecular FormulaC41H49N3O7
Molecular Weight695.86 g/mol
Exact Mass695.36
IUPAC NameN-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)cc1
InChIInChI=1S/C41H49N3O7/c1-48-34-16-14-29(15-17-34)20-23-44(41(47)32-18-21-42-22-19-32)27-36(45)35(24-30-10-6-4-7-11-30)43-40(46)33-25-37(49-2)39(38(26-33)50-3)51-28-31-12-8-5-9-13-31/h4-17,25-26,32,35-36,42,45H,18-24,27-28H2,1-3H3,(H,43,46)/t35-,36-/m0/s1
InChIKeyJULKXNJNDXUFKZ-ZPGRZCPFSA-N
XLogP5.06
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Trimethobenzamide
CID 5577
Trimethobenzamide Hydrochloride
CID 68385
Carbamic acid, (1,3-dimethylbutyl)-, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 460131
4-(benzyloxy)-N-((1-(dimethylamino)cyclopentyl)methyl)-3,5-dimethoxybenzamide
CID 5311287
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-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide
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]piperidine-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]piperidine-4-carboxamide (CID 10327349) is N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-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]piperidine-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]piperidine-4-carboxamide is COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(OC)c(OCc3ccccc3)c(OC)c2)C(=O)C2CCNCC2)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]piperidine-4-carboxamide?
The InChIKey is JULKXNJNDXUFKZ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H49N3O7/c1-48-34-16-14-29(15-17-34)20-23-44(41(47)32-18-21-42-22-19-32)27-36(45)35(24-30-10-6-4-7-11-30)43-40(46)33-25-37(49-2)39(38(26-33)50-3)51-28-31-12-8-5-9-13-31/h4-17,25-26,32,35-36,42,45H,18-24,27-28H2,1-3H3,(H,43,46)/t35-,36-/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]piperidine-4-carboxamide?
N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 695.86 g/mol, XLogP of 5.06, 17 rotatable bonds, 3 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]piperidine-4-carboxamide is sourced from PubChem (CID 10327349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).