methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate

C33H32BrN3O5 — CID 3108129

IUPACmethyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H32BrN3O5/c1-41-30(38)21-35-31(25-15-9-4-10-16-25)27-20-26(34)17-18-28(27)36-32(39)29(19-23-11-5-2-6-12-23)37-33(40)42-22-24-13-7-3-8-14-24/h2-18,20,29,31,35H,19,21-22H2,1H3,(H,36,39)(H,37,40)
InChIKeyJKMDZTDLGIGQPV-UHFFFAOYSA-N
MW630.54 g/mol
LogP5.78
Rot. Bonds12

About methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 3108129) has the molecular formula C33H32BrN3O5 and a molecular weight of 630.54 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID3108129
Molecular FormulaC33H32BrN3O5
Molecular Weight630.54 g/mol
Exact Mass629.15
IUPAC Namemethyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H32BrN3O5/c1-41-30(38)21-35-31(25-15-9-4-10-16-25)27-20-26(34)17-18-28(27)36-32(39)29(19-23-11-5-2-6-12-23)37-33(40)42-22-24-13-7-3-8-14-24/h2-18,20,29,31,35H,19,21-22H2,1H3,(H,36,39)(H,37,40)
InChIKeyJKMDZTDLGIGQPV-UHFFFAOYSA-N
XLogP5.78
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
{[(2-Benzyloxycarbonylamino-5-bromo-phenyl)-phenyl-methyl]-amino}-acetic acid methyl ester
CID 2861889
({[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamoyl}-methyl)-carbamic acid benzyl ester
CID 2870550
ethyl 2-(4-(benzyloxy)-3-((S)-2-(5-bromo-2-(tert-butoxycarbonylamino)benzamido)-3-cyclohexylpropanamido)-2-oxobutanamido)acetate
CID 46891132
({[2-(2-Benzyloxycarbonylamino-acetylamino)-5-bromo-phenyl]-phenyl-methyl}-amino)-acetic acid methyl ester
CID 3108128
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(5-bromoindolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478217
benzyl N-[(1S)-2-[3-(aminomethyl)anilino]-1-(4-bromophenyl)-2-oxoethyl]carbamate
CID 177660320
benzyl N-[(1R)-3-[3-(aminomethyl)anilino]-1-(3-bromo-4-ethylphenyl)-3-oxopropyl]carbamate
CID 177662124
benzyl N-[(1S)-2-[3-(aminomethyl)anilino]-1-(3-bromophenyl)-2-oxoethyl]carbamate
CID 177665560
ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 140874869
Methyl 2-({[2-(4-{[(benzyloxy)carbonyl]amino}butanamido)-5-bromophenyl](phenyl)methyl}amino)acetate
CID 2862019
methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 53381152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate (CID 3108129) is methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is JKMDZTDLGIGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32BrN3O5/c1-41-30(38)21-35-31(25-15-9-4-10-16-25)27-20-26(34)17-18-28(27)36-32(39)29(19-23-11-5-2-6-12-23)37-33(40)42-22-24-13-7-3-8-14-24/h2-18,20,29,31,35H,19,21-22H2,1H3,(H,36,39)(H,37,40).
What are the key properties of methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 630.54 g/mol, XLogP of 5.78, 12 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-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 3108129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).