[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate

C35H37N4O7P — CID 51002887

IUPAC[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate
SMILESO=C(N[C@@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)C(=O)NCCN1CCNC1=O)c1ccccc1
InChIInChI=1S/C35H37N4O7P/c40-33(30-14-8-3-9-15-30)38-32(34(41)36-20-22-39-23-21-37-35(39)42)24-27-16-18-31(19-17-27)46-47(43,44-25-28-10-4-1-5-11-28)45-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,36,41)(H,37,42)(H,38,40)/t32-/m0/s1
InChIKeyOPBLLBKSNNDVSI-YTTGMZPUSA-N
MW656.68 g/mol
LogP5.09
Rot. Bonds16

About [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate

[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate (PubChem CID 51002887) has the molecular formula C35H37N4O7P and a molecular weight of 656.68 g/mol. Its IUPAC name is [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate
PubChem CID51002887
Molecular FormulaC35H37N4O7P
Molecular Weight656.68 g/mol
Exact Mass656.24
IUPAC Name[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate
SMILESO=C(N[C@@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)C(=O)NCCN1CCNC1=O)c1ccccc1
InChIInChI=1S/C35H37N4O7P/c40-33(30-14-8-3-9-15-30)38-32(34(41)36-20-22-39-23-21-37-35(39)42)24-27-16-18-31(19-17-27)46-47(43,44-25-28-10-4-1-5-11-28)45-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,36,41)(H,37,42)(H,38,40)/t32-/m0/s1
InChIKeyOPBLLBKSNNDVSI-YTTGMZPUSA-N
XLogP5.09
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate?
The IUPAC name of [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate (CID 51002887) is [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate.
What is the SMILES notation for [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate?
The canonical SMILES for [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate is O=C(N[C@@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)C(=O)NCCN1CCNC1=O)c1ccccc1.
What is the InChIKey of [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate?
The InChIKey is OPBLLBKSNNDVSI-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H37N4O7P/c40-33(30-14-8-3-9-15-30)38-32(34(41)36-20-22-39-23-21-37-35(39)42)24-27-16-18-31(19-17-27)46-47(43,44-25-28-10-4-1-5-11-28)45-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,36,41)(H,37,42)(H,38,40)/t32-/m0/s1.
What are the key properties of [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate?
[4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate has a molecular weight of 656.68 g/mol, XLogP of 5.09, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-benzamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dibenzyl phosphate is sourced from PubChem (CID 51002887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).