(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C27H30F5N5O4S2 — CID 172547238

IUPAC(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N1CC2(C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)SCCS2
InChIInChI=1S/C27H30F5N5O4S2/c1-26(2,3)21(36-24(40)15-16(28)18(30)20(32)19(31)17(15)29)25(41)37-11-27(42-6-7-43-27)9-14(37)23(39)35-13(10-33)8-12-4-5-34-22(12)38/h12-14,21H,4-9,11H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t12-,13-,14-,21+/m0/s1
InChIKeyVNZYQQDIXCTWBF-RXDHQFPFSA-N
MW647.69 g/mol
LogP2.84
Rot. Bonds7

About (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 172547238) has the molecular formula C27H30F5N5O4S2 and a molecular weight of 647.69 g/mol. Its IUPAC name is (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID172547238
Molecular FormulaC27H30F5N5O4S2
Molecular Weight647.69 g/mol
Exact Mass647.17
IUPAC Name(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N1CC2(C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)SCCS2
InChIInChI=1S/C27H30F5N5O4S2/c1-26(2,3)21(36-24(40)15-16(28)18(30)20(32)19(31)17(15)29)25(41)37-11-27(42-6-7-43-27)9-14(37)23(39)35-13(10-33)8-12-4-5-34-22(12)38/h12-14,21H,4-9,11H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t12-,13-,14-,21+/m0/s1
InChIKeyVNZYQQDIXCTWBF-RXDHQFPFSA-N
XLogP2.84
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.69
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Related Compounds

(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 170167675
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 164701736
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane
CID 166149102
tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate
CID 166149099
(6S)-5-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 164575891
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166149079
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163283357
(2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide
CID 166149116
[1-[(1S,2R,3S,6R,7S,9R)-3-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 174207464
(1S,2S,3S,6R,7R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 171579210

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 172547238) is (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CC(C)(C)[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N1CC2(C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)SCCS2.
What is the InChIKey of (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is VNZYQQDIXCTWBF-RXDHQFPFSA-N. The full InChI is InChI=1S/C27H30F5N5O4S2/c1-26(2,3)21(36-24(40)15-16(28)18(30)20(32)19(31)17(15)29)25(41)37-11-27(42-6-7-43-27)9-14(37)23(39)35-13(10-33)8-12-4-5-34-22(12)38/h12-14,21H,4-9,11H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t12-,13-,14-,21+/m0/s1.
What are the key properties of (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 647.69 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 172547238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).