benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate

C36H35N2O5P — CID 54318947

IUPACbenzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O5P/c1-36(2,3)43-35(41)38-31(24-33(39)42-26-27-16-8-4-9-17-27)34(40)32(25-37)44(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24,26H2,1-3H3,(H,38,41)
InChIKeySQFUFEMSSUTVGN-UHFFFAOYSA-N
MW606.66 g/mol
LogP5.27
Rot. Bonds10

About benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate

benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 54318947) has the molecular formula C36H35N2O5P and a molecular weight of 606.66 g/mol. Its IUPAC name is benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Namebenzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID54318947
Molecular FormulaC36H35N2O5P
Molecular Weight606.66 g/mol
Exact Mass606.23
IUPAC Namebenzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O5P/c1-36(2,3)43-35(41)38-31(24-33(39)42-26-27-16-8-4-9-17-27)34(40)32(25-37)44(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24,26H2,1-3H3,(H,38,41)
InChIKeySQFUFEMSSUTVGN-UHFFFAOYSA-N
XLogP5.27
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 54286761
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate (CID 54318947) is benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate is CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is SQFUFEMSSUTVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N2O5P/c1-36(2,3)43-35(41)38-31(24-33(39)42-26-27-16-8-4-9-17-27)34(40)32(25-37)44(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24,26H2,1-3H3,(H,38,41).
What are the key properties of benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 606.66 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 54318947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).