benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate

C39H47N7O8 — CID 20716010

IUPACbenzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
SMILESCN(C)CN1CCN(C(=O)N2C(=O)C(CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)C2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C39H47N7O8/c1-43(2)28-44-21-23-45(24-22-44)39(51)46-33(35(48)52-25-29-13-6-3-7-14-29)32(34(46)47)19-12-20-40-36(41-37(49)53-26-30-15-8-4-9-16-30)42-38(50)54-27-31-17-10-5-11-18-31/h3-11,13-18,32-33H,12,19-28H2,1-2H3,(H2,40,41,42,49,50)
InChIKeyOJBVRZLHUMYXDC-UHFFFAOYSA-N
MW741.85 g/mol
LogP3.80
Rot. Bonds13

About benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate

benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate (PubChem CID 20716010) has the molecular formula C39H47N7O8 and a molecular weight of 741.85 g/mol. Its IUPAC name is benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
PubChem CID20716010
Molecular FormulaC39H47N7O8
Molecular Weight741.85 g/mol
Exact Mass741.35
IUPAC Namebenzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
SMILESCN(C)CN1CCN(C(=O)N2C(=O)C(CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)C2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C39H47N7O8/c1-43(2)28-44-21-23-45(24-22-44)39(51)46-33(35(48)52-25-29-13-6-3-7-14-29)32(34(46)47)19-12-20-40-36(41-37(49)53-26-30-15-8-4-9-16-30)42-38(50)54-27-31-17-10-5-11-18-31/h3-11,13-18,32-33H,12,19-28H2,1-2H3,(H2,40,41,42,49,50)
InChIKeyOJBVRZLHUMYXDC-UHFFFAOYSA-N
XLogP3.80
TPSA162.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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-(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
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
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-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
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
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
(3S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]azetidine-2-carboxylic acid;methanol
CID 143306536

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate (CID 20716010) is benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate is CN(C)CN1CCN(C(=O)N2C(=O)C(CCCN=C(NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)C2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is OJBVRZLHUMYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O8/c1-43(2)28-44-21-23-45(24-22-44)39(51)46-33(35(48)52-25-29-13-6-3-7-14-29)32(34(46)47)19-12-20-40-36(41-37(49)53-26-30-15-8-4-9-16-30)42-38(50)54-27-31-17-10-5-11-18-31/h3-11,13-18,32-33H,12,19-28H2,1-2H3,(H2,40,41,42,49,50).
What are the key properties of benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate?
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 741.85 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 20716010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).