butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate

C42H45N4O4P — CID 90786220

IUPACbutyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
SMILESCCCCOC(=O)N[C@@](Cc1nnc(-c2ccccc2)o1)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)CCC
InChIInChI=1S/C42H45N4O4P/c1-5-7-29-49-40(48)44-42(41(3,4)28-6-2,30-37-45-46-39(50-37)32-20-12-8-13-21-32)38(47)36(31-43)51(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-27H,5-7,28-30H2,1-4H3,(H,44,48)/t42-/m0/s1
InChIKeyRNTVGUXIPGDIMK-WBCKFURZSA-N
MW700.82 g/mol
LogP7.63
Rot. Bonds15

About butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate

butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate (PubChem CID 90786220) has the molecular formula C42H45N4O4P and a molecular weight of 700.82 g/mol. Its IUPAC name is butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
PubChem CID90786220
Molecular FormulaC42H45N4O4P
Molecular Weight700.82 g/mol
Exact Mass700.32
IUPAC Namebutyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate
SMILESCCCCOC(=O)N[C@@](Cc1nnc(-c2ccccc2)o1)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)CCC
InChIInChI=1S/C42H45N4O4P/c1-5-7-29-49-40(48)44-42(41(3,4)28-6-2,30-37-45-46-39(50-37)32-20-12-8-13-21-32)38(47)36(31-43)51(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-27H,5-7,28-30H2,1-4H3,(H,44,48)/t42-/m0/s1
InChIKeyRNTVGUXIPGDIMK-WBCKFURZSA-N
XLogP7.63
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.82
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate with MolForge

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Related Compounds

[(4S)-4-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-5,5-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]octan-4-yl] carbamate
CID 87987815
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-yl N-[3-cyano-2-oxo-3-(triphenyl-λ5-phosphanylidene)propyl]carbamate
CID 142212382
2-methyl-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]pentanoic acid
CID 119192005
[(3S)-1-cyano-4,4-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]-[(2S)-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl]carbamic acid
CID 87987304
2,2-dimethyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]propanamide
CID 106276224
3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 115571404
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methoxyphenoxy)butanoate
CID 84601948
butyl N-(1-hydroxyimino-2-methyl-3-phenylpropan-2-yl)carbamate
CID 87792799
N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]pentanamide
CID 110320370
3-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pentan-3-amine
CID 103746773
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
ethyl N-[2-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetyl]carbamate
CID 8799683

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The IUPAC name of butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate (CID 90786220) is butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The canonical SMILES for butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate is CCCCOC(=O)N[C@@](Cc1nnc(-c2ccccc2)o1)(C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)CCC.
What is the InChIKey of butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
The InChIKey is RNTVGUXIPGDIMK-WBCKFURZSA-N. The full InChI is InChI=1S/C42H45N4O4P/c1-5-7-29-49-40(48)44-42(41(3,4)28-6-2,30-37-45-46-39(50-37)32-20-12-8-13-21-32)38(47)36(31-43)51(33-22-14-9-15-23-33,34-24-16-10-17-25-34)35-26-18-11-19-27-35/h8-27H,5-7,28-30H2,1-4H3,(H,44,48)/t42-/m0/s1.
What are the key properties of butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate?
butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate has a molecular weight of 700.82 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R)-1-cyano-4,4-dimethyl-2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamate is sourced from PubChem (CID 90786220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).