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

C44H53N7O11 — CID 59869915

IUPAC2-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
SMILESCC(C)(C)OC(=O)CNC(=O)C1[C@@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(=O)N1CCN(C(=O)OCCc2ccccc2)CC1
InChIInChI=1S/C44H53N7O11/c1-44(2,3)62-35(52)28-46-37(53)36-34(38(54)51(36)42(57)49-23-25-50(26-24-49)43(58)59-27-21-31-14-7-4-8-15-31)20-13-22-45-39(47-40(55)60-29-32-16-9-5-10-17-32)48-41(56)61-30-33-18-11-6-12-19-33/h4-12,14-19,34,36H,13,20-30H2,1-3H3,(H,46,53)(H2,45,47,48,55,56)/t34-,36?/m1/s1
InChIKeyKUQXVRKMYZMFML-HTDABEBESA-N
MW855.95 g/mol
LogP4.38
Rot. Bonds14

About 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

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 (PubChem CID 59869915) has the molecular formula C44H53N7O11 and a molecular weight of 855.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59869915
Molecular FormulaC44H53N7O11
Molecular Weight855.95 g/mol
Exact Mass855.38
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)CNC(=O)C1[C@@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(=O)N1CCN(C(=O)OCCc2ccccc2)CC1
InChIInChI=1S/C44H53N7O11/c1-44(2,3)62-35(52)28-46-37(53)36-34(38(54)51(36)42(57)49-23-25-50(26-24-49)43(58)59-27-21-31-14-7-4-8-15-31)20-13-22-45-39(47-40(55)60-29-32-16-9-5-10-17-32)48-41(56)61-30-33-18-11-6-12-19-33/h4-12,14-19,34,36H,13,20-30H2,1-3H3,(H,46,53)(H2,45,47,48,55,56)/t34-,36?/m1/s1
InChIKeyKUQXVRKMYZMFML-HTDABEBESA-N
XLogP4.38
TPSA214.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.95
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869904
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
benzyl (3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 59869926
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 59869755
(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
3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 20715730
3-methylbutan-2-yl 4-[(3R)-3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CNC(=O)C1[C@@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(=O)N1CCN(C(=O)OCCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is KUQXVRKMYZMFML-HTDABEBESA-N. The full InChI is InChI=1S/C44H53N7O11/c1-44(2,3)62-35(52)28-46-37(53)36-34(38(54)51(36)42(57)49-23-25-50(26-24-49)43(58)59-27-21-31-14-7-4-8-15-31)20-13-22-45-39(47-40(55)60-29-32-16-9-5-10-17-32)48-41(56)61-30-33-18-11-6-12-19-33/h4-12,14-19,34,36H,13,20-30H2,1-3H3,(H,46,53)(H2,45,47,48,55,56)/t34-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 855.95 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59869915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).