benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate

C33H29N2O5P — CID 54286761

IUPACbenzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29N2O5P/c1-39-33(38)35-29(22-31(36)40-24-25-14-6-2-7-15-25)32(37)30(23-34)41(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22,24H2,1H3,(H,35,38)
InChIKeyRUQPTKBVUXHMLD-UHFFFAOYSA-N
MW564.58 g/mol
LogP4.10
Rot. Bonds10

About benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate

benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 54286761) has the molecular formula C33H29N2O5P and a molecular weight of 564.58 g/mol. Its IUPAC name is benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Namebenzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID54286761
Molecular FormulaC33H29N2O5P
Molecular Weight564.58 g/mol
Exact Mass564.18
IUPAC Namebenzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCOC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29N2O5P/c1-39-33(38)35-29(22-31(36)40-24-25-14-6-2-7-15-25)32(37)30(23-34)41(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22,24H2,1H3,(H,35,38)
InChIKeyRUQPTKBVUXHMLD-UHFFFAOYSA-N
XLogP4.10
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.10
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'}

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Related Compounds

benzyl 5-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 54318947
4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53448599
methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 122580688
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate (CID 54286761) is benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate is COC(=O)NC(CC(=O)OCc1ccccc1)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is RUQPTKBVUXHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2O5P/c1-39-33(38)35-29(22-31(36)40-24-25-14-6-2-7-15-25)32(37)30(23-34)41(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29H,22,24H2,1H3,(H,35,38).
What are the key properties of benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate?
benzyl 5-cyano-3-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 564.58 g/mol, XLogP of 4.10, 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-(methoxycarbonylamino)-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 54286761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).