methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

C26H27ClN2O6 — CID 124740111

IUPACmethyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C26H27ClN2O6/c1-32-21-14-23(34-3)22(33-2)13-19(21)26(31)29-20-11-10-17(27)12-18(20)25(28-15-24(30)35-4)16-8-6-5-7-9-16/h5-14,25,28H,15H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyUHQDCYUMHQTXSJ-VWLOTQADSA-N
MW498.96 g/mol
LogP4.47
Rot. Bonds10

About methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 124740111) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID124740111
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Namemethyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C26H27ClN2O6/c1-32-21-14-23(34-3)22(33-2)13-19(21)26(31)29-20-11-10-17(27)12-18(20)25(28-15-24(30)35-4)16-8-6-5-7-9-16/h5-14,25,28H,15H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeyUHQDCYUMHQTXSJ-VWLOTQADSA-N
XLogP4.47
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(R)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740110
methyl 2-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
methyl 2-[[[5-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 3694669
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 95557632
N-(2,5-dichlorophenyl)-2,4,5-trimethoxybenzamide
CID 1020033
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
N-[4-chloro-2-[(R)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162895
N-[4-chloro-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162893
N-(2-chlorophenyl)-2,4,5-trimethoxybenzamide
CID 912702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (CID 124740111) is methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is UHQDCYUMHQTXSJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-32-21-14-23(34-3)22(33-2)13-19(21)26(31)29-20-11-10-17(27)12-18(20)25(28-15-24(30)35-4)16-8-6-5-7-9-16/h5-14,25,28H,15H2,1-4H3,(H,29,31)/t25-/m0/s1.
What are the key properties of methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 498.96 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 124740111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).