benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate

C34H32N4O6 — CID 54178877

IUPACbenzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCc2cccc(C(=O)NCCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C34H32N4O6/c35-31(38-34(42)44-23-25-10-5-2-6-11-25)27-14-16-28(17-15-27)32(40)37-21-26-12-7-13-29(20-26)33(41)36-19-18-30(39)43-22-24-8-3-1-4-9-24/h1-17,20H,18-19,21-23H2,(H,36,41)(H,37,40)(H2,35,38,42)
InChIKeyPAJQYGWPEHDJNV-UHFFFAOYSA-N
MW592.65 g/mol
LogP4.52
Rot. Bonds12

About benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate

benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate (PubChem CID 54178877) has the molecular formula C34H32N4O6 and a molecular weight of 592.65 g/mol. Its IUPAC name is benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
PubChem CID54178877
Molecular FormulaC34H32N4O6
Molecular Weight592.65 g/mol
Exact Mass592.23
IUPAC Namebenzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCc2cccc(C(=O)NCCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C34H32N4O6/c35-31(38-34(42)44-23-25-10-5-2-6-11-25)27-14-16-28(17-15-27)32(40)37-21-26-12-7-13-29(20-26)33(41)36-19-18-30(39)43-22-24-8-3-1-4-9-24/h1-17,20H,18-19,21-23H2,(H,36,41)(H,37,40)(H2,35,38,42)
InChIKeyPAJQYGWPEHDJNV-UHFFFAOYSA-N
XLogP4.52
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate
CID 54392113
benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
CID 19996339
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
CID 67704930
N-[3-oxo-3-[[3-(phenylmethoxymethyl)phenyl]methylamino]propyl]benzamide
CID 46465050
lithium 2-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]cyclopent-2-ene-1-carboxylate
CID 23698505
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 75994496
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate (CID 54178877) is benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate is NC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCc2cccc(C(=O)NCCC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate?
The InChIKey is PAJQYGWPEHDJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O6/c35-31(38-34(42)44-23-25-10-5-2-6-11-25)27-14-16-28(17-15-27)32(40)37-21-26-12-7-13-29(20-26)33(41)36-19-18-30(39)43-22-24-8-3-1-4-9-24/h1-17,20H,18-19,21-23H2,(H,36,41)(H,37,40)(H2,35,38,42).
What are the key properties of benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate?
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate has a molecular weight of 592.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 54178877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).