methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate

C35H34N4O8 — CID 22995852

IUPACmethyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(N(C(=O)OCc2ccccc2)/C(N)=N\C(=O)OCc2ccccc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H34N4O8/c1-44-31(40)30(37-33(41)45-22-25-12-5-2-6-13-25)21-28-18-11-19-29(20-28)39(35(43)47-24-27-16-9-4-10-17-27)32(36)38-34(42)46-23-26-14-7-3-8-15-26/h2-20,30H,21-24H2,1H3,(H,37,41)(H2,36,38,42)
InChIKeyWUHTUNUUUPLALZ-UHFFFAOYSA-N
MW638.68 g/mol
LogP5.49
Rot. Bonds11

About methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate

methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate (PubChem CID 22995852) has the molecular formula C35H34N4O8 and a molecular weight of 638.68 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate
PubChem CID22995852
Molecular FormulaC35H34N4O8
Molecular Weight638.68 g/mol
Exact Mass638.24
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(N(C(=O)OCc2ccccc2)/C(N)=N\C(=O)OCc2ccccc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H34N4O8/c1-44-31(40)30(37-33(41)45-22-25-12-5-2-6-13-25)21-28-18-11-19-29(20-28)39(35(43)47-24-27-16-9-4-10-17-27)32(36)38-34(42)46-23-26-14-7-3-8-15-26/h2-20,30H,21-24H2,1H3,(H,37,41)(H2,36,38,42)
InChIKeyWUHTUNUUUPLALZ-UHFFFAOYSA-N
XLogP5.49
TPSA158.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
CID 10887775
CID 10887775
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 132537455
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate (CID 22995852) is methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate is COC(=O)C(Cc1cccc(N(C(=O)OCc2ccccc2)/C(N)=N\C(=O)OCc2ccccc2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate?
The InChIKey is WUHTUNUUUPLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O8/c1-44-31(40)30(37-33(41)45-22-25-12-5-2-6-13-25)21-28-18-11-19-29(20-28)39(35(43)47-24-27-16-9-4-10-17-27)32(36)38-34(42)46-23-26-14-7-3-8-15-26/h2-20,30H,21-24H2,1H3,(H,37,41)(H2,36,38,42).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate?
methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate has a molecular weight of 638.68 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate is sourced from PubChem (CID 22995852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).