(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide

C23H32F3N5O4 — CID 167518190

IUPAC(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(5-6-22)11-15(31)18(33)29-14(12-27)10-13-4-8-28-17(13)32/h13-16H,4-11H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1
InChIKeyDCRKGSCSRNTNQB-YHUYYLMFSA-N
MW499.53 g/mol
LogP1.39
Rot. Bonds6

About (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide

(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide (PubChem CID 167518190) has the molecular formula C23H32F3N5O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
PubChem CID167518190
Molecular FormulaC23H32F3N5O4
Molecular Weight499.53 g/mol
Exact Mass499.24
IUPAC Name(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(5-6-22)11-15(31)18(33)29-14(12-27)10-13-4-8-28-17(13)32/h13-16H,4-11H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1
InChIKeyDCRKGSCSRNTNQB-YHUYYLMFSA-N
XLogP1.39
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide (CID 167518190) is (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is DCRKGSCSRNTNQB-YHUYYLMFSA-N. The full InChI is InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-9-7-22(5-6-22)11-15(31)18(33)29-14(12-27)10-13-4-8-28-17(13)32/h13-16H,4-11H2,1-3H3,(H,28,32)(H,29,33)(H,30,35)/t13-,14-,15-,16+/m0/s1.
What are the key properties of (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide?
(7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 167518190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).