(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide

C25H38F3N7O5 — CID 166149075

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@H](N2CCOCC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C25H38F3N7O5/c1-24(2,3)19(33-23(39)31-14-25(26,27)28)22(38)35-13-17(34-6-8-40-9-7-34)11-18(35)21(37)32-16(12-29)10-15-4-5-30-20(15)36/h15-19H,4-11,13-14H2,1-3H3,(H,30,36)(H,32,37)(H2,31,33,39)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyMPVKODPNRVJSGZ-QXCZDIPSSA-N
MW573.62 g/mol
LogP0.10
Rot. Bonds8

About (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide (PubChem CID 166149075) has the molecular formula C25H38F3N7O5 and a molecular weight of 573.62 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
PubChem CID166149075
Molecular FormulaC25H38F3N7O5
Molecular Weight573.62 g/mol
Exact Mass573.29
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@H](N2CCOCC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C25H38F3N7O5/c1-24(2,3)19(33-23(39)31-14-25(26,27)28)22(38)35-13-17(34-6-8-40-9-7-34)11-18(35)21(37)32-16(12-29)10-15-4-5-30-20(15)36/h15-19H,4-11,13-14H2,1-3H3,(H,30,36)(H,32,37)(H2,31,33,39)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyMPVKODPNRVJSGZ-QXCZDIPSSA-N
XLogP0.10
TPSA155.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide (CID 166149075) is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@H](N2CCOCC2)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is MPVKODPNRVJSGZ-QXCZDIPSSA-N. The full InChI is InChI=1S/C25H38F3N7O5/c1-24(2,3)19(33-23(39)31-14-25(26,27)28)22(38)35-13-17(34-6-8-40-9-7-34)11-18(35)21(37)32-16(12-29)10-15-4-5-30-20(15)36/h15-19H,4-11,13-14H2,1-3H3,(H,30,36)(H,32,37)(H2,31,33,39)/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 573.62 g/mol, XLogP of 0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 166149075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).