benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate

C33H31N3O6 — CID 19996339

IUPACbenzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
SMILESO=C(CCNC(=O)c1cccc(NC(=O)c2cccc(CNC(=O)OCc3ccccc3)c2)c1)OCc1ccccc1
InChIInChI=1S/C33H31N3O6/c37-30(41-22-24-9-3-1-4-10-24)17-18-34-31(38)28-15-8-16-29(20-28)36-32(39)27-14-7-13-26(19-27)21-35-33(40)42-23-25-11-5-2-6-12-25/h1-16,19-20H,17-18,21-23H2,(H,34,38)(H,35,40)(H,36,39)
InChIKeyOLHGLWJJWOKCGF-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.23
Rot. Bonds12

About benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate

benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate (PubChem CID 19996339) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
PubChem CID19996339
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Namebenzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
SMILESO=C(CCNC(=O)c1cccc(NC(=O)c2cccc(CNC(=O)OCc3ccccc3)c2)c1)OCc1ccccc1
InChIInChI=1S/C33H31N3O6/c37-30(41-22-24-9-3-1-4-10-24)17-18-34-31(38)28-15-8-16-29(20-28)36-32(39)27-14-7-13-26(19-27)21-35-33(40)42-23-25-11-5-2-6-12-25/h1-16,19-20H,17-18,21-23H2,(H,34,38)(H,35,40)(H,36,39)
InChIKeyOLHGLWJJWOKCGF-UHFFFAOYSA-N
XLogP5.23
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
benzyl N-[(3-formamidophenyl)methyl]carbamate
CID 86609841
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
methyl 4-[[3-(benzylcarbamoyl)phenyl]carbamoyl]benzoate
CID 28638986
3-N-(3-acetylphenyl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055307
methyl 4-[3-(benzylcarbamoyl)anilino]-4-oxobutanoate
CID 28638820
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate (CID 19996339) is benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate is O=C(CCNC(=O)c1cccc(NC(=O)c2cccc(CNC(=O)OCc3ccccc3)c2)c1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate?
The InChIKey is OLHGLWJJWOKCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c37-30(41-22-24-9-3-1-4-10-24)17-18-34-31(38)28-15-8-16-29(20-28)36-32(39)27-14-7-13-26(19-27)21-35-33(40)42-23-25-11-5-2-6-12-25/h1-16,19-20H,17-18,21-23H2,(H,34,38)(H,35,40)(H,36,39).
What are the key properties of benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate?
benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate has a molecular weight of 565.63 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 19996339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).