4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid

C24H26N4O7 — CID 57269509

IUPAC4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
SMILESNC(=NC(=O)OCc1ccccc1)N(CCCC1C(=O)NC1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26N4O7/c25-22(27-23(32)34-14-16-8-3-1-4-9-16)28(24(33)35-15-17-10-5-2-6-11-17)13-7-12-18-19(21(30)31)26-20(18)29/h1-6,8-11,18-19H,7,12-15H2,(H,26,29)(H,30,31)(H2,25,27,32)
InChIKeyPIVHHMHRNJAANN-UHFFFAOYSA-N
MW482.49 g/mol
LogP2.26
Rot. Bonds9

About 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid

4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid (PubChem CID 57269509) has the molecular formula C24H26N4O7 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
PubChem CID57269509
Molecular FormulaC24H26N4O7
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid
SMILESNC(=NC(=O)OCc1ccccc1)N(CCCC1C(=O)NC1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H26N4O7/c25-22(27-23(32)34-14-16-8-3-1-4-9-16)28(24(33)35-15-17-10-5-2-6-11-17)13-7-12-18-19(21(30)31)26-20(18)29/h1-6,8-11,18-19H,7,12-15H2,(H,26,29)(H,30,31)(H2,25,27,32)
InChIKeyPIVHHMHRNJAANN-UHFFFAOYSA-N
XLogP2.26
TPSA160.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.26
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 (3R)-4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylate
CID 91299315
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 86738840
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]pentanoic acid
CID 25146705
benzyl (2S)-2-(2-diazoacetyl)-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
CID 91328307
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]hexanoic acid
CID 11146096
benzyl N-[6-[[(1S)-2-[3-[[(3S,4S)-3-methyl-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-oxopropyl]cyclohexyl]amino]-6-oxohexyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 70028859
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylic acid
CID 68602391
benzyl N-[3-[1-[2-amino-3-(4-chlorophenyl)propanoyl]-4-cyclohexylpiperidin-4-yl]propyl]-N-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 21023760
benzyl 3-[3-(ethoxycarbonylamino)propyl]-4-oxoazetidine-2-carboxylate
CID 20716006

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid?
The IUPAC name of 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid (CID 57269509) is 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid is NC(=NC(=O)OCc1ccccc1)N(CCCC1C(=O)NC1C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid?
The InChIKey is PIVHHMHRNJAANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7/c25-22(27-23(32)34-14-16-8-3-1-4-9-16)28(24(33)35-15-17-10-5-2-6-11-17)13-7-12-18-19(21(30)31)26-20(18)29/h1-6,8-11,18-19H,7,12-15H2,(H,26,29)(H,30,31)(H2,25,27,32).
What are the key properties of 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid?
4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[3-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]propyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 57269509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).