(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C25H37F4N5O5 — CID 167481322

IUPAC(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1(F)CC1)C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O
InChIInChI=1S/C25H37F4N5O5/c1-13(39-22(2,3)4)17(33-21(38)25(27,28)29)20(37)32-16(11-24(26)7-8-24)19(36)31-15(12-30)9-14-10-23(5,6)34-18(14)35/h13-17H,7-11H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t13-,14-,15+,16+,17+/m1/s1
InChIKeyLHFRMSIDBKXKFE-NRKLIOEPSA-N
MW563.59 g/mol
LogP1.93
Rot. Bonds11

About (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167481322) has the molecular formula C25H37F4N5O5 and a molecular weight of 563.59 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID167481322
Molecular FormulaC25H37F4N5O5
Molecular Weight563.59 g/mol
Exact Mass563.27
IUPAC Name(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1(F)CC1)C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O
InChIInChI=1S/C25H37F4N5O5/c1-13(39-22(2,3)4)17(33-21(38)25(27,28)29)20(37)32-16(11-24(26)7-8-24)19(36)31-15(12-30)9-14-10-23(5,6)34-18(14)35/h13-17H,7-11H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t13-,14-,15+,16+,17+/m1/s1
InChIKeyLHFRMSIDBKXKFE-NRKLIOEPSA-N
XLogP1.93
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167481322) is (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1(F)CC1)C(=O)N[C@H](C#N)C[C@@H]1CC(C)(C)NC1=O.
What is the InChIKey of (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is LHFRMSIDBKXKFE-NRKLIOEPSA-N. The full InChI is InChI=1S/C25H37F4N5O5/c1-13(39-22(2,3)4)17(33-21(38)25(27,28)29)20(37)32-16(11-24(26)7-8-24)19(36)31-15(12-30)9-14-10-23(5,6)34-18(14)35/h13-17H,7-11H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H,34,35)/t13-,14-,15+,16+,17+/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 563.59 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).