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

C29H34ClF3N10O7S — CID 56943851

IUPAC[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCCC(=O)OCC(=O)N5CCCC5C(F)(F)F)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H34ClF3N10O7S/c30-22-24(35)39-23(34)21(38-22)25(46)40-27-36-15-28(41-27)7-11-42(12-8-28)26(47)16-3-1-4-17(13-16)51(48,49)37-9-6-20(45)50-14-19(44)43-10-2-5-18(43)29(31,32)33/h1,3-4,13,18,37H,2,5-12,14-15H2,(H4,34,35,39)(H2,36,40,41,46)
InChIKeyNZVXDMISHQDKDP-UHFFFAOYSA-N
MW759.17 g/mol
LogP0.42
Rot. Bonds9

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

[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate (PubChem CID 56943851) has the molecular formula C29H34ClF3N10O7S and a molecular weight of 759.17 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate
PubChem CID56943851
Molecular FormulaC29H34ClF3N10O7S
Molecular Weight759.17 g/mol
Exact Mass758.20
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCCC(=O)OCC(=O)N5CCCC5C(F)(F)F)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H34ClF3N10O7S/c30-22-24(35)39-23(34)21(38-22)25(46)40-27-36-15-28(41-27)7-11-42(12-8-28)26(47)16-3-1-4-17(13-16)51(48,49)37-9-6-20(45)50-14-19(44)43-10-2-5-18(43)29(31,32)33/h1,3-4,13,18,37H,2,5-12,14-15H2,(H4,34,35,39)(H2,36,40,41,46)
InChIKeyNZVXDMISHQDKDP-UHFFFAOYSA-N
XLogP0.42
TPSA244.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.17
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate (CID 56943851) is [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)NCCC(=O)OCC(=O)N5CCCC5C(F)(F)F)c4)CC3)N2)nc1Cl.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate?
The InChIKey is NZVXDMISHQDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N10O7S/c30-22-24(35)39-23(34)21(38-22)25(46)40-27-36-15-28(41-27)7-11-42(12-8-28)26(47)16-3-1-4-17(13-16)51(48,49)37-9-6-20(45)50-14-19(44)43-10-2-5-18(43)29(31,32)33/h1,3-4,13,18,37H,2,5-12,14-15H2,(H4,34,35,39)(H2,36,40,41,46).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate?
[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate has a molecular weight of 759.17 g/mol, XLogP of 0.42, 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] 3-[[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 56943851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).