benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate

C31H32N4O7 — CID 91299315

IUPACbenzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
SMILESNC(=NC(=O)OCc1ccccc1)N(CCC[C@H]1C(=O)NC1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N4O7/c32-29(34-30(38)41-20-23-13-6-2-7-14-23)35(31(39)42-21-24-15-8-3-9-16-24)18-10-17-25-26(33-27(25)36)28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25-26H,10,17-21H2,(H,33,36)(H2,32,34,38)/t25-,26?/m1/s1
InChIKeyINJZKDLHOBRSDO-DCWQJPKNSA-N
MW572.62 g/mol
LogP3.91
Rot. Bonds11

About benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate

benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate (PubChem CID 91299315) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
PubChem CID91299315
Molecular FormulaC31H32N4O7
Molecular Weight572.62 g/mol
Exact Mass572.23
IUPAC Namebenzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
SMILESNC(=NC(=O)OCc1ccccc1)N(CCC[C@H]1C(=O)NC1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N4O7/c32-29(34-30(38)41-20-23-13-6-2-7-14-23)35(31(39)42-21-24-15-8-3-9-16-24)18-10-17-25-26(33-27(25)36)28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25-26H,10,17-21H2,(H,33,36)(H2,32,34,38)/t25-,26?/m1/s1
InChIKeyINJZKDLHOBRSDO-DCWQJPKNSA-N
XLogP3.91
TPSA149.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
CID 57269509
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
CID 20716006
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 86738840
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
CID 123299686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
CID 20716034
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 21023760

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate?
The IUPAC name of benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate (CID 91299315) is benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate is NC(=NC(=O)OCc1ccccc1)N(CCC[C@H]1C(=O)NC1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate?
The InChIKey is INJZKDLHOBRSDO-DCWQJPKNSA-N. The full InChI is InChI=1S/C31H32N4O7/c32-29(34-30(38)41-20-23-13-6-2-7-14-23)35(31(39)42-21-24-15-8-3-9-16-24)18-10-17-25-26(33-27(25)36)28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25-26H,10,17-21H2,(H,33,36)(H2,32,34,38)/t25-,26?/m1/s1.
What are the key properties of benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate?
benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate is sourced from PubChem (CID 91299315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).