methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate

C27H30N4O8 — CID 70069630

IUPACmethyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(C)=O
InChIInChI=1S/C27H30N4O8/c1-18(32)31-22(24(34)37-2)21(23(31)33)14-9-15-28-25(29-26(35)38-16-19-10-5-3-6-11-19)30-27(36)39-17-20-12-7-4-8-13-20/h3-8,10-13,21-22H,9,14-17H2,1-2H3,(H2,28,29,30,35,36)/t21-,22+/m0/s1
InChIKeyAQDROWOXMCRUFX-FCHUYYIVSA-N
MW538.56 g/mol
LogP2.52
Rot. Bonds9

About methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate

methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate (PubChem CID 70069630) has the molecular formula C27H30N4O8 and a molecular weight of 538.56 g/mol. Its IUPAC name is methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
PubChem CID70069630
Molecular FormulaC27H30N4O8
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Namemethyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(C)=O
InChIInChI=1S/C27H30N4O8/c1-18(32)31-22(24(34)37-2)21(23(31)33)14-9-15-28-25(29-26(35)38-16-19-10-5-3-6-11-19)30-27(36)39-17-20-12-7-4-8-13-20/h3-8,10-13,21-22H,9,14-17H2,1-2H3,(H2,28,29,30,35,36)/t21-,22+/m0/s1
InChIKeyAQDROWOXMCRUFX-FCHUYYIVSA-N
XLogP2.52
TPSA152.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.52
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'}

Analyze methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
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
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869904
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-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54149219
benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 59869755
phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate
CID 20716051
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate (CID 70069630) is methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate is COC(=O)[C@H]1[C@H](CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1C(C)=O.
What is the InChIKey of methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is AQDROWOXMCRUFX-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H30N4O8/c1-18(32)31-22(24(34)37-2)21(23(31)33)14-9-15-28-25(29-26(35)38-16-19-10-5-3-6-11-19)30-27(36)39-17-20-12-7-4-8-13-20/h3-8,10-13,21-22H,9,14-17H2,1-2H3,(H2,28,29,30,35,36)/t21-,22+/m0/s1.
What are the key properties of methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate?
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70069630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).