methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate

C26H26BrN3O5 — CID 3108128

IUPACmethyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H26BrN3O5/c1-34-24(32)16-28-25(19-10-6-3-7-11-19)21-14-20(27)12-13-22(21)30-23(31)15-29-26(33)35-17-18-8-4-2-5-9-18/h2-14,25,28H,15-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyBGPQYWAMMNGCKZ-UHFFFAOYSA-N
MW540.41 g/mol
LogP4.17
Rot. Bonds10

About methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 3108128) has the molecular formula C26H26BrN3O5 and a molecular weight of 540.41 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID3108128
Molecular FormulaC26H26BrN3O5
Molecular Weight540.41 g/mol
Exact Mass539.11
IUPAC Namemethyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H26BrN3O5/c1-34-24(32)16-28-25(19-10-6-3-7-11-19)21-14-20(27)12-13-22(21)30-23(31)15-29-26(33)35-17-18-8-4-2-5-9-18/h2-14,25,28H,15-17H2,1H3,(H,29,33)(H,30,31)
InChIKeyBGPQYWAMMNGCKZ-UHFFFAOYSA-N
XLogP4.17
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]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-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7155317
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695
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
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7154773
benzyl N-[2-(benzhydrylamino)ethyl]carbamate
CID 139788577
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate (CID 3108128) is methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is BGPQYWAMMNGCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O5/c1-34-24(32)16-28-25(19-10-6-3-7-11-19)21-14-20(27)12-13-22(21)30-23(31)15-29-26(33)35-17-18-8-4-2-5-9-18/h2-14,25,28H,15-17H2,1H3,(H,29,33)(H,30,31).
What are the key properties of methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 540.41 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 3108128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).