3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate

C46H52N6O8 — CID 59869904

IUPAC3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
SMILESO=C(NC(=NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCCCc3ccccc3)CC2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H52N6O8/c53-41-39(24-13-27-47-42(48-43(54)59-33-37-19-9-3-10-20-37)49-44(55)60-34-38-21-11-4-12-22-38)40(26-25-36-17-7-2-8-18-36)52(41)45(56)50-28-30-51(31-29-50)46(57)58-32-14-23-35-15-5-1-6-16-35/h1-12,15-22,39-40H,13-14,23-34H2,(H2,47,48,49,54,55)/t39-,40-/m1/s1
InChIKeyKLKLRDXETZRDIK-XRSDMRJBSA-N
MW816.96 g/mol
LogP6.94
Rot. Bonds15

About 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate

3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 59869904) has the molecular formula C46H52N6O8 and a molecular weight of 816.96 g/mol. Its IUPAC name is 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID59869904
Molecular FormulaC46H52N6O8
Molecular Weight816.96 g/mol
Exact Mass816.38
IUPAC Name3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
SMILESO=C(NC(=NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCCCc3ccccc3)CC2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C46H52N6O8/c53-41-39(24-13-27-47-42(48-43(54)59-33-37-19-9-3-10-20-37)49-44(55)60-34-38-21-11-4-12-22-38)40(26-25-36-17-7-2-8-18-36)52(41)45(56)50-28-30-51(31-29-50)46(57)58-32-14-23-35-15-5-1-6-16-35/h1-12,15-22,39-40H,13-14,23-34H2,(H2,47,48,49,54,55)/t39-,40-/m1/s1
InChIKeyKLKLRDXETZRDIK-XRSDMRJBSA-N
XLogP6.94
TPSA159.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[(3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869915
benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 59869755
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
benzyl (3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 59869926
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-(1,3-diphenylpropan-2-ylcarbamoyl)-4-oxoazetidine-2-carboxylic acid;benzyl N-[N'-[3-[(3R,4R)-1-(1,3-diphenylpropan-2-ylcarbamoyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 161308518
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54149219
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate (CID 59869904) is 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate is O=C(NC(=NCCC[C@H]1C(=O)N(C(=O)N2CCN(C(=O)OCCCc3ccccc3)CC2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is KLKLRDXETZRDIK-XRSDMRJBSA-N. The full InChI is InChI=1S/C46H52N6O8/c53-41-39(24-13-27-47-42(48-43(54)59-33-37-19-9-3-10-20-37)49-44(55)60-34-38-21-11-4-12-22-38)40(26-25-36-17-7-2-8-18-36)52(41)45(56)50-28-30-51(31-29-50)46(57)58-32-14-23-35-15-5-1-6-16-35/h1-12,15-22,39-40H,13-14,23-34H2,(H2,47,48,49,54,55)/t39-,40-/m1/s1.
What are the key properties of 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate?
3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 816.96 g/mol, XLogP of 6.94, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59869904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).