(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide

C21H32F3N5O6 — CID 170165199

IUPAC(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C21H32F3N5O6/c1-20(2,3)14(28-19(34)21(22,23)24)18(33)29-8-6-12(35-4)13(29)17(32)27-11(15(25)30)9-10-5-7-26-16(10)31/h10-14H,5-9H2,1-4H3,(H2,25,30)(H,26,31)(H,27,32)(H,28,34)/t10-,11?,12+,13-,14?/m0/s1
InChIKeyJDEUUVVCCJLXQQ-AKPTZHPQSA-N
MW507.51 g/mol
LogP-0.81
Rot. Bonds8

About (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide

(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 170165199) has the molecular formula C21H32F3N5O6 and a molecular weight of 507.51 g/mol. Its IUPAC name is (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
PubChem CID170165199
Molecular FormulaC21H32F3N5O6
Molecular Weight507.51 g/mol
Exact Mass507.23
IUPAC Name(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C21H32F3N5O6/c1-20(2,3)14(28-19(34)21(22,23)24)18(33)29-8-6-12(35-4)13(29)17(32)27-11(15(25)30)9-10-5-7-26-16(10)31/h10-14H,5-9H2,1-4H3,(H2,25,30)(H,26,31)(H,27,32)(H,28,34)/t10-,11?,12+,13-,14?/m0/s1
InChIKeyJDEUUVVCCJLXQQ-AKPTZHPQSA-N
XLogP-0.81
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide (CID 170165199) is (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide is CO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O.
What is the InChIKey of (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is JDEUUVVCCJLXQQ-AKPTZHPQSA-N. The full InChI is InChI=1S/C21H32F3N5O6/c1-20(2,3)14(28-19(34)21(22,23)24)18(33)29-8-6-12(35-4)13(29)17(32)27-11(15(25)30)9-10-5-7-26-16(10)31/h10-14H,5-9H2,1-4H3,(H2,25,30)(H,26,31)(H,27,32)(H,28,34)/t10-,11?,12+,13-,14?/m0/s1.
What are the key properties of (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide?
(2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 507.51 g/mol, XLogP of -0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170165199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).