benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H26N4O6S — CID 10744295

IUPACbenzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H26N4O6S/c1-34-24(26)29-36(32,33)21-14-12-20(13-15-21)27-23(30)22(16-18-8-4-2-5-9-18)28-25(31)35-17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyZUZFUWRBEVPIHO-JOCHJYFZSA-N
MW510.57 g/mol
LogP2.81
Rot. Bonds9

About benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10744295) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10744295
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Namebenzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H26N4O6S/c1-34-24(26)29-36(32,33)21-14-12-20(13-15-21)27-23(30)22(16-18-8-4-2-5-9-18)28-25(31)35-17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)/t22-/m1/s1
InChIKeyZUZFUWRBEVPIHO-JOCHJYFZSA-N
XLogP2.81
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10744295) is benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is CO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZUZFUWRBEVPIHO-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-34-24(26)29-36(32,33)21-14-12-20(13-15-21)27-23(30)22(16-18-8-4-2-5-9-18)28-25(31)35-17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)/t22-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 510.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-[(E)-[amino(methoxy)methylidene]amino]sulfonylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10744295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).