(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

C24H32F3N5O4 — CID 167518234

IUPAC(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C1(CC1)C2
InChIInChI=1S/C24H32F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-14-9-15(23(10-14)5-6-23)16(32)19(34)30-13(11-28)8-12-4-7-29-18(12)33/h12-17H,4-10H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyGTRJFXDJASEGSW-KBCNZALWSA-N
MW511.55 g/mol
LogP1.38
Rot. Bonds6

About (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide

(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (PubChem CID 167518234) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
PubChem CID167518234
Molecular FormulaC24H32F3N5O4
Molecular Weight511.55 g/mol
Exact Mass511.24
IUPAC Name(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C1(CC1)C2
InChIInChI=1S/C24H32F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-14-9-15(23(10-14)5-6-23)16(32)19(34)30-13(11-28)8-12-4-7-29-18(12)33/h12-17H,4-10H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKeyGTRJFXDJASEGSW-KBCNZALWSA-N
XLogP1.38
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The IUPAC name of (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide (CID 167518234) is (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H]2C[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C1(CC1)C2.
What is the InChIKey of (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
The InChIKey is GTRJFXDJASEGSW-KBCNZALWSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-22(2,3)17(31-21(36)24(25,26)27)20(35)32-14-9-15(23(10-14)5-6-23)16(32)19(34)30-13(11-28)8-12-4-7-29-18(12)33/h12-17H,4-10H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/t12-,13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide?
(1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]spiro[2-azabicyclo[2.2.1]heptane-5,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 167518234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).