methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

C23H20Br2N2O3 — CID 1354246

IUPACmethyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C23H20Br2N2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeySWCSRDXYURFOKT-QFIPXVFZSA-N
MW532.23 g/mol
LogP5.32
Rot. Bonds7

About methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 1354246) has the molecular formula C23H20Br2N2O3 and a molecular weight of 532.23 g/mol. Its IUPAC name is methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID1354246
Molecular FormulaC23H20Br2N2O3
Molecular Weight532.23 g/mol
Exact Mass529.98
IUPAC Namemethyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C23H20Br2N2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29)/t22-/m0/s1
InChIKeySWCSRDXYURFOKT-QFIPXVFZSA-N
XLogP5.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
methyl 2-[[(S)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740111
methyl 2-[[(R)-[5-chloro-2-[(2,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 124740110
ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1373172
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
methyl 2-[[(R)-(2-acetamido-5-chlorophenyl)-phenylmethyl]amino]acetate
CID 788320
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-(2-chlorophenyl)methyl]amino]acetate
CID 3108122
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
methyl 2-[[[5-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 3694669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate (CID 1354246) is methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is SWCSRDXYURFOKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20Br2N2O3/c1-30-21(28)14-26-22(15-7-3-2-4-8-15)18-13-16(24)11-12-20(18)27-23(29)17-9-5-6-10-19(17)25/h2-13,22,26H,14H2,1H3,(H,27,29)/t22-/m0/s1.
What are the key properties of methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 532.23 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 1354246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).