benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate

C25H30Cl2N3O6P3 — CID 20748899

IUPACbenzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1C(=O)OCc1ccccc1)P(P)P
InChIInChI=1S/C25H30Cl2N3O6P3/c1-25(2,3)36-23(33)28-20(39(37)38)21(31)30-19(22(32)35-14-15-7-5-4-6-8-15)13-29(24(30)34)12-16-9-10-17(26)18(27)11-16/h4-11,19-20H,12-14,37-38H2,1-3H3,(H,28,33)
InChIKeyBRZZIHLBGDDREH-UHFFFAOYSA-N
MW632.36 g/mol
LogP5.78
Rot. Bonds8

About benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate

benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate (PubChem CID 20748899) has the molecular formula C25H30Cl2N3O6P3 and a molecular weight of 632.36 g/mol. Its IUPAC name is benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate
PubChem CID20748899
Molecular FormulaC25H30Cl2N3O6P3
Molecular Weight632.36 g/mol
Exact Mass631.07
IUPAC Namebenzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1C(=O)OCc1ccccc1)P(P)P
InChIInChI=1S/C25H30Cl2N3O6P3/c1-25(2,3)36-23(33)28-20(39(37)38)21(31)30-19(22(32)35-14-15-7-5-4-6-8-15)13-29(24(30)34)12-16-9-10-17(26)18(27)11-16/h4-11,19-20H,12-14,37-38H2,1-3H3,(H,28,33)
InChIKeyBRZZIHLBGDDREH-UHFFFAOYSA-N
XLogP5.78
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxoimidazolidine-4-carboxylic acid
CID 20748871
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
benzyl (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylate
CID 131714186
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]-5-oxopyrrolidine-2-carboxylate
CID 101113355
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (4S,5R)-5-methyl-3-[(2S)-2-[[(4S,5R)-5-methyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]propanoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 101397321
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 20748905

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate (CID 20748899) is benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate is CC(C)(C)OC(=O)NC(C(=O)N1C(=O)N(Cc2ccc(Cl)c(Cl)c2)CC1C(=O)OCc1ccccc1)P(P)P.
What is the InChIKey of benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate?
The InChIKey is BRZZIHLBGDDREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N3O6P3/c1-25(2,3)36-23(33)28-20(39(37)38)21(31)30-19(22(32)35-14-15-7-5-4-6-8-15)13-29(24(30)34)12-16-9-10-17(26)18(27)11-16/h4-11,19-20H,12-14,37-38H2,1-3H3,(H,28,33).
What are the key properties of benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate?
benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate has a molecular weight of 632.36 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-bis(phosphanyl)phosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-[(3,4-dichlorophenyl)methyl]-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 20748899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).