2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid

C32H30BrN3O5 — CID 4665515

IUPAC2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid
SMILESO=C(O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H30BrN3O5/c33-25-16-17-27(26(19-25)30(34-20-29(37)38)24-14-8-3-9-15-24)35-31(39)28(18-22-10-4-1-5-11-22)36-32(40)41-21-23-12-6-2-7-13-23/h1-17,19,28,30,34H,18,20-21H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyPJHGFFLFLYGRAX-UHFFFAOYSA-N
MW616.51 g/mol
LogP5.69
Rot. Bonds12

About 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid

2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid (PubChem CID 4665515) has the molecular formula C32H30BrN3O5 and a molecular weight of 616.51 g/mol. Its IUPAC name is 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid
PubChem CID4665515
Molecular FormulaC32H30BrN3O5
Molecular Weight616.51 g/mol
Exact Mass615.14
IUPAC Name2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid
SMILESO=C(O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H30BrN3O5/c33-25-16-17-27(26(19-25)30(34-20-29(37)38)24-14-8-3-9-15-24)35-31(39)28(18-22-10-4-1-5-11-22)36-32(40)41-21-23-12-6-2-7-13-23/h1-17,19,28,30,34H,18,20-21H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyPJHGFFLFLYGRAX-UHFFFAOYSA-N
XLogP5.69
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.51
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
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
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
2-methylpropyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699658
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid?
The IUPAC name of 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid (CID 4665515) is 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid.
What is the SMILES notation for 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid?
The canonical SMILES for 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid is O=C(O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid?
The InChIKey is PJHGFFLFLYGRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN3O5/c33-25-16-17-27(26(19-25)30(34-20-29(37)38)24-14-8-3-9-15-24)35-31(39)28(18-22-10-4-1-5-11-22)36-32(40)41-21-23-12-6-2-7-13-23/h1-17,19,28,30,34H,18,20-21H2,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid?
2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid has a molecular weight of 616.51 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-bromo-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]phenyl]-phenylmethyl]amino]acetic acid is sourced from PubChem (CID 4665515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).