(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide

C37H41N3O6 — CID 54013732

IUPAC(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(CCCCc2ccccc2)Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C37H41N3O6/c1-39(37(43)34(41)30-24-32(44-2)35(46-4)33(25-30)45-3)31(23-28-16-9-6-10-17-28)36(42)40(26-29-18-20-38-21-19-29)22-12-11-15-27-13-7-5-8-14-27/h5-10,13-14,16-21,24-25,31H,11-12,15,22-23,26H2,1-4H3/t31-/m0/s1
InChIKeyKUDORVCRHCUBAT-HKBQPEDESA-N
MW623.75 g/mol
LogP5.41
Rot. Bonds16

About (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 54013732) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID54013732
Molecular FormulaC37H41N3O6
Molecular Weight623.75 g/mol
Exact Mass623.30
IUPAC Name(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(CCCCc2ccccc2)Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C37H41N3O6/c1-39(37(43)34(41)30-24-32(44-2)35(46-4)33(25-30)45-3)31(23-28-16-9-6-10-17-28)36(42)40(26-29-18-20-38-21-19-29)22-12-11-15-27-13-7-5-8-14-27/h5-10,13-14,16-21,24-25,31H,11-12,15,22-23,26H2,1-4H3/t31-/m0/s1
InChIKeyKUDORVCRHCUBAT-HKBQPEDESA-N
XLogP5.41
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-N-(1,5-dipyridin-4-ylpentan-3-yl)-4-methyl-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]pentanamide
CID 18667015
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
CID 986606
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
2-[3-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775227
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
N-methyl-N-(2-pyridin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602562
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792706
[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide (CID 54013732) is (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide is COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(CCCCc2ccccc2)Cc2ccncc2)cc(OC)c1OC.
What is the InChIKey of (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is KUDORVCRHCUBAT-HKBQPEDESA-N. The full InChI is InChI=1S/C37H41N3O6/c1-39(37(43)34(41)30-24-32(44-2)35(46-4)33(25-30)45-3)31(23-28-16-9-6-10-17-28)36(42)40(26-29-18-20-38-21-19-29)22-12-11-15-27-13-7-5-8-14-27/h5-10,13-14,16-21,24-25,31H,11-12,15,22-23,26H2,1-4H3/t31-/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide?
(2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 623.75 g/mol, XLogP of 5.41, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-phenyl-N-(4-phenylbutyl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 54013732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).