benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate

C35H34N4O6 — CID 54392113

IUPACbenzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCC(C(=O)NCCC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H34N4O6/c36-32(39-35(43)45-24-26-12-6-2-7-13-26)28-16-18-29(19-17-28)33(41)38-22-30(27-14-8-3-9-15-27)34(42)37-21-20-31(40)44-23-25-10-4-1-5-11-25/h1-19,30H,20-24H2,(H,37,42)(H,38,41)(H2,36,39,43)
InChIKeyVHJIEPQFIGQCBE-UHFFFAOYSA-N
MW606.68 g/mol
LogP4.49
Rot. Bonds13

About benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate

benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate (PubChem CID 54392113) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate
PubChem CID54392113
Molecular FormulaC35H34N4O6
Molecular Weight606.68 g/mol
Exact Mass606.25
IUPAC Namebenzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCC(C(=O)NCCC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H34N4O6/c36-32(39-35(43)45-24-26-12-6-2-7-13-26)28-16-18-29(19-17-28)33(41)38-22-30(27-14-8-3-9-15-27)34(42)37-21-20-31(40)44-23-25-10-4-1-5-11-25/h1-19,30H,20-24H2,(H,37,42)(H,38,41)(H2,36,39,43)
InChIKeyVHJIEPQFIGQCBE-UHFFFAOYSA-N
XLogP4.49
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 54.49
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-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
CID 67704930
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
benzyl 3-(3-aminopropanoylamino)-2-phenylpropanoate
CID 19926320
benzyl 3-[[1-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]acetyl]piperidine-3-carbonyl]amino]propanoate
CID 19926176
benzyl (NE)-N-[amino-[4-[[[2-[2-methoxy-6-phenyl-3-(propan-2-ylamino)phenyl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 10962783

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate (CID 54392113) is benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate is NC(=NC(=O)OCc1ccccc1)c1ccc(C(=O)NCC(C(=O)NCCC(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate?
The InChIKey is VHJIEPQFIGQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O6/c36-32(39-35(43)45-24-26-12-6-2-7-13-26)28-16-18-29(19-17-28)33(41)38-22-30(27-14-8-3-9-15-27)34(42)37-21-20-31(40)44-23-25-10-4-1-5-11-25/h1-19,30H,20-24H2,(H,37,42)(H,38,41)(H2,36,39,43).
What are the key properties of benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate?
benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate has a molecular weight of 606.68 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-phenyl-3-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 54392113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).