[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C38H50F2N3O10P — CID 178184091

IUPAC[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=CC(=O)N[C@H]1CCCCN(CC(=O)N(C)c2ccccc2)C1=O)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C38H50F2N3O10P/c1-26(22-31(44)41-30-16-12-13-21-43(33(30)46)23-32(45)42(8)29-14-10-9-11-15-29)27-17-19-28(20-18-27)38(39,40)54(49,52-24-50-34(47)36(2,3)4)53-25-51-35(48)37(5,6)7/h9-11,14-15,17-20,22,30H,12-13,16,21,23-25H2,1-8H3,(H,41,44)/t30-/m0/s1
InChIKeyMUOJHRIQZPVHNP-PMERELPUSA-N
MW777.80 g/mol
LogP6.62
Rot. Bonds14

About [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178184091) has the molecular formula C38H50F2N3O10P and a molecular weight of 777.80 g/mol. Its IUPAC name is [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID178184091
Molecular FormulaC38H50F2N3O10P
Molecular Weight777.80 g/mol
Exact Mass777.32
IUPAC Name[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(=CC(=O)N[C@H]1CCCCN(CC(=O)N(C)c2ccccc2)C1=O)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C38H50F2N3O10P/c1-26(22-31(44)41-30-16-12-13-21-43(33(30)46)23-32(45)42(8)29-14-10-9-11-15-29)27-17-19-28(20-18-27)38(39,40)54(49,52-24-50-34(47)36(2,3)4)53-25-51-35(48)37(5,6)7/h9-11,14-15,17-20,22,30H,12-13,16,21,23-25H2,1-8H3,(H,41,44)/t30-/m0/s1
InChIKeyMUOJHRIQZPVHNP-PMERELPUSA-N
XLogP6.62
TPSA157.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178184091) is [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(=CC(=O)N[C@H]1CCCCN(CC(=O)N(C)c2ccccc2)C1=O)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is MUOJHRIQZPVHNP-PMERELPUSA-N. The full InChI is InChI=1S/C38H50F2N3O10P/c1-26(22-31(44)41-30-16-12-13-21-43(33(30)46)23-32(45)42(8)29-14-10-9-11-15-29)27-17-19-28(20-18-27)38(39,40)54(49,52-24-50-34(47)36(2,3)4)53-25-51-35(48)37(5,6)7/h9-11,14-15,17-20,22,30H,12-13,16,21,23-25H2,1-8H3,(H,41,44)/t30-/m0/s1.
What are the key properties of [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 777.80 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[difluoro-[4-[4-[[(3S)-1-[2-(N-methylanilino)-2-oxoethyl]-2-oxoazepan-3-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).