methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate

C27H25Br2N3O6 — CID 134846971

IUPACmethyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1NC(=O)c1cc(Br)ccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H25Br2N3O6/c1-16(30-27(36)38-15-17-6-4-3-5-7-17)25(34)32-23-11-9-20(29)14-21(23)26(35)31-22-10-8-19(28)12-18(22)13-24(33)37-2/h3-12,14,16H,13,15H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)/t16-/m0/s1
InChIKeyXRHGUXPNZWZJIQ-INIZCTEOSA-N
MW647.32 g/mol
LogP5.43
Rot. Bonds9

About methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate

methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate (PubChem CID 134846971) has the molecular formula C27H25Br2N3O6 and a molecular weight of 647.32 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
PubChem CID134846971
Molecular FormulaC27H25Br2N3O6
Molecular Weight647.32 g/mol
Exact Mass645.01
IUPAC Namemethyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)ccc1NC(=O)c1cc(Br)ccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H25Br2N3O6/c1-16(30-27(36)38-15-17-6-4-3-5-7-17)25(34)32-23-11-9-20(29)14-21(23)26(35)31-22-10-8-19(28)12-18(22)13-24(33)37-2/h3-12,14,16H,13,15H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)/t16-/m0/s1
InChIKeyXRHGUXPNZWZJIQ-INIZCTEOSA-N
XLogP5.43
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.32
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

{[4-Bromo-2-(2-chloro-benzoyl)-phenylcarbamoyl]-methyl}-carbamic acid benzyl ester
CID 1937132
2-[[2-(2-Acetyl-4-bromoanilino)acetyl]amino]benzoic acid
CID 16221216
[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
Methyl 2-[[[5-bromo-2-(phenylmethoxycarbonylamino)phenyl]-phenylmethyl]amino]acetate
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
ethyl 2-((S)-3-((S)-2-(2-amino-5-bromobenzamido)-3-cyclohexylpropanamido)-4-(benzyloxy)-2-oxobutanamido)acetate
CID 46891133
Benzyl {2-[{4-bromo-2-[(2-chlorophenyl)carbonyl]phenyl}(methyl)amino]-2-oxoethyl}carbamate
CID 1889767
({[2-(2-Benzyloxycarbonylamino-acetylamino)-5-bromo-phenyl]-phenyl-methyl}-amino)-acetic acid methyl ester
CID 3108128
Methyl 2-{[(5-bromo-2-{3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}phenyl)phenylmethyl]amino}acetate
CID 3108129
5-Bromo-2-[2-({[N-(4-bromo-2-carboxyphenyl)carbamoyl]methyl}methylamino)acetylamino]benzoic acid
CID 470584
Methyl 5-bromo-2-[(4-phenylphenyl)carbonylamino]benzoate
CID 1182597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate (CID 134846971) is methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate is COC(=O)Cc1cc(Br)ccc1NC(=O)c1cc(Br)ccc1NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
The InChIKey is XRHGUXPNZWZJIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25Br2N3O6/c1-16(30-27(36)38-15-17-6-4-3-5-7-17)25(34)32-23-11-9-20(29)14-21(23)26(35)31-22-10-8-19(28)12-18(22)13-24(33)37-2/h3-12,14,16H,13,15H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)/t16-/m0/s1.
What are the key properties of methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate?
methyl 2-[5-bromo-2-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate has a molecular weight of 647.32 g/mol, XLogP of 5.43, 9 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-[[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 134846971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).