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

C28H30BrN3O5 — CID 5023875

IUPACmethyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1C(NCC(=O)OC)c1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyPGEDUGADHPVZOB-UHFFFAOYSA-N
MW568.47 g/mol
LogP4.94
Rot. Bonds11

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

methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 5023875) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
PubChem CID5023875
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC Namemethyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1C(NCC(=O)OC)c1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyPGEDUGADHPVZOB-UHFFFAOYSA-N
XLogP4.94
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid
CID 4665515
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7154773
benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 118880395
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7155317
[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87071308
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate (CID 5023875) is methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate is CCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Br)cc1C(NCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is PGEDUGADHPVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-3-23(32-28(35)37-18-19-10-6-4-7-11-19)27(34)31-24-15-14-21(29)16-22(24)26(30-17-25(33)36-2)20-12-8-5-9-13-20/h4-16,23,26,30H,3,17-18H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 568.47 g/mol, XLogP of 4.94, 11 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)butanoylamino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 5023875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).