(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide

C20H28F3N5O5 — CID 171344480

IUPAC(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCOC[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H28F3N5O5/c1-19(2,3)14(27-18(32)20(21,22)23)17(31)28-6-7-33-10-13(28)16(30)26-12(9-24)8-11-4-5-25-15(11)29/h11-14H,4-8,10H2,1-3H3,(H,25,29)(H,26,30)(H,27,32)/t11-,12-,13-,14+/m0/s1
InChIKeyDUDWRCODXSRLTO-XDQVBPFNSA-N
MW475.47 g/mol
LogP-0.16
Rot. Bonds6

About (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide (PubChem CID 171344480) has the molecular formula C20H28F3N5O5 and a molecular weight of 475.47 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide
PubChem CID171344480
Molecular FormulaC20H28F3N5O5
Molecular Weight475.47 g/mol
Exact Mass475.20
IUPAC Name(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCOC[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H28F3N5O5/c1-19(2,3)14(27-18(32)20(21,22)23)17(31)28-6-7-33-10-13(28)16(30)26-12(9-24)8-11-4-5-25-15(11)29/h11-14H,4-8,10H2,1-3H3,(H,25,29)(H,26,30)(H,27,32)/t11-,12-,13-,14+/m0/s1
InChIKeyDUDWRCODXSRLTO-XDQVBPFNSA-N
XLogP-0.16
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide (CID 171344480) is (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCOC[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide?
The InChIKey is DUDWRCODXSRLTO-XDQVBPFNSA-N. The full InChI is InChI=1S/C20H28F3N5O5/c1-19(2,3)14(27-18(32)20(21,22)23)17(31)28-6-7-33-10-13(28)16(30)26-12(9-24)8-11-4-5-25-15(11)29/h11-14H,4-8,10H2,1-3H3,(H,25,29)(H,26,30)(H,27,32)/t11-,12-,13-,14+/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide?
(3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide has a molecular weight of 475.47 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]morpholine-3-carboxamide is sourced from PubChem (CID 171344480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).