[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate

C29H33NO9 — CID 70050982

IUPAC[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](COC(=O)c2cc(OC)cc(OC)c2)Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H33NO9/c1-33-22-11-19(12-23(15-22)34-2)28(31)30-21(9-18-7-8-26(37-5)27(10-18)38-6)17-39-29(32)20-13-24(35-3)16-25(14-20)36-4/h7-8,10-16,21H,9,17H2,1-6H3,(H,30,31)/t21-/m0/s1
InChIKeyXNXFJDJPTCYTGQ-NRFANRHFSA-N
MW539.58 g/mol
LogP3.94
Rot. Bonds13

About [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate

[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate (PubChem CID 70050982) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate
PubChem CID70050982
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](COC(=O)c2cc(OC)cc(OC)c2)Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H33NO9/c1-33-22-11-19(12-23(15-22)34-2)28(31)30-21(9-18-7-8-26(37-5)27(10-18)38-6)17-39-29(32)20-13-24(35-3)16-25(14-20)36-4/h7-8,10-16,21H,9,17H2,1-6H3,(H,30,31)/t21-/m0/s1
InChIKeyXNXFJDJPTCYTGQ-NRFANRHFSA-N
XLogP3.94
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate with MolForge

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
N-[1-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55383313
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3,5-dimethoxybenzamide
CID 9461207
1-(3,5-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenyl]ethane-1,2-dione
CID 172869778
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
3-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]benzamide
CID 119777160
N-(1-amino-4-methylpentan-2-yl)-3,5-dimethoxybenzamide
CID 63754722
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 13286134
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate?
The IUPAC name of [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate (CID 70050982) is [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)N[C@H](COC(=O)c2cc(OC)cc(OC)c2)Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate?
The InChIKey is XNXFJDJPTCYTGQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33NO9/c1-33-22-11-19(12-23(15-22)34-2)28(31)30-21(9-18-7-8-26(37-5)27(10-18)38-6)17-39-29(32)20-13-24(35-3)16-25(14-20)36-4/h7-8,10-16,21H,9,17H2,1-6H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate?
[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate has a molecular weight of 539.58 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-(3,4-dimethoxyphenyl)propyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 70050982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).