(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H32F5N5O4 — CID 166494936

IUPAC(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CC1(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O
InChIInChI=1S/C24H32F5N5O4/c1-21(2,3)16(33-20(38)24(27,28)29)19(37)32-15(9-13-10-23(13,25)26)18(36)31-14(11-30)8-12-4-5-22(6-7-22)34-17(12)35/h12-16H,4-10H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t12-,13?,14-,15-,16+/m0/s1
InChIKeyXCLJIQOGOXKBDA-QQOZWVEPSA-N
MW549.54 g/mol
LogP2.07
Rot. Bonds9

About (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 166494936) has the molecular formula C24H32F5N5O4 and a molecular weight of 549.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID166494936
Molecular FormulaC24H32F5N5O4
Molecular Weight549.54 g/mol
Exact Mass549.24
IUPAC Name(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CC1(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O
InChIInChI=1S/C24H32F5N5O4/c1-21(2,3)16(33-20(38)24(27,28)29)19(37)32-15(9-13-10-23(13,25)26)18(36)31-14(11-30)8-12-4-5-22(6-7-22)34-17(12)35/h12-16H,4-10H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t12-,13?,14-,15-,16+/m0/s1
InChIKeyXCLJIQOGOXKBDA-QQOZWVEPSA-N
XLogP2.07
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 166494936) is (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CC1(F)F)C(=O)N[C@H](C#N)C[C@@H]1CCC2(CC2)NC1=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is XCLJIQOGOXKBDA-QQOZWVEPSA-N. The full InChI is InChI=1S/C24H32F5N5O4/c1-21(2,3)16(33-20(38)24(27,28)29)19(37)32-15(9-13-10-23(13,25)26)18(36)31-14(11-30)8-12-4-5-22(6-7-22)34-17(12)35/h12-16H,4-10H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t12-,13?,14-,15-,16+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 549.54 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 166494936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).