[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate

C32H38ClF3N10O7S — CID 56943949

IUPAC[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCC5(C(=O)OCC(=O)N6CCCC6C(F)(F)F)CCC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C32H38ClF3N10O7S/c33-23-25(38)42-24(37)22(41-23)26(48)43-29-39-17-31(44-29)9-12-45(13-10-31)27(49)18-4-1-5-19(14-18)54(51,52)40-16-30(7-3-8-30)28(50)53-15-21(47)46-11-2-6-20(46)32(34,35)36/h1,4-5,14,20,40H,2-3,6-13,15-17H2,(H4,37,38,42)(H2,39,43,44,48)
InChIKeyDHWGHDBXDNQNDI-UHFFFAOYSA-N
MW799.23 g/mol
LogP1.20
Rot. Bonds9

About [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate

[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate (PubChem CID 56943949) has the molecular formula C32H38ClF3N10O7S and a molecular weight of 799.23 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate
PubChem CID56943949
Molecular FormulaC32H38ClF3N10O7S
Molecular Weight799.23 g/mol
Exact Mass798.23
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCC5(C(=O)OCC(=O)N6CCCC6C(F)(F)F)CCC5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C32H38ClF3N10O7S/c33-23-25(38)42-24(37)22(41-23)26(48)43-29-39-17-31(44-29)9-12-45(13-10-31)27(49)18-4-1-5-19(14-18)54(51,52)40-16-30(7-3-8-30)28(50)53-15-21(47)46-11-2-6-20(46)32(34,35)36/h1,4-5,14,20,40H,2-3,6-13,15-17H2,(H4,37,38,42)(H2,39,43,44,48)
InChIKeyDHWGHDBXDNQNDI-UHFFFAOYSA-N
XLogP1.20
TPSA244.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.23
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate (CID 56943949) is [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCC5(C(=O)OCC(=O)N6CCCC6C(F)(F)F)CCC5)c4)CC3)N2)nc1Cl.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate?
The InChIKey is DHWGHDBXDNQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF3N10O7S/c33-23-25(38)42-24(37)22(41-23)26(48)43-29-39-17-31(44-29)9-12-45(13-10-31)27(49)18-4-1-5-19(14-18)54(51,52)40-16-30(7-3-8-30)28(50)53-15-21(47)46-11-2-6-20(46)32(34,35)36/h1,4-5,14,20,40H,2-3,6-13,15-17H2,(H4,37,38,42)(H2,39,43,44,48).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate has a molecular weight of 799.23 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 1-[[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 56943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).