(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide

C54H75F6N9O6 — CID 157489531

IUPAC(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.C[C@H](NCc1ccccn1)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C30H40F3N5O3.C24H35F3N4O3/c1-21(35-19-23-13-8-9-16-34-23)26(39)36-25(29(2,3)4)27(40)38-17-10-14-24(38)20-37(28(41)30(31,32)33)18-15-22-11-6-5-7-12-22;1-16(28)20(32)29-19(23(2,3)4)21(33)31-13-8-11-18(31)15-30(22(34)24(25,26)27)14-12-17-9-6-5-7-10-17/h5-9,11-13,16,21,24-25,35H,10,14-15,17-20H2,1-4H3,(H,36,39);5-7,9-10,16,18-19H,8,11-15,28H2,1-4H3,(H,29,32)/t21-,24-,25+;16-,18-,19+/m00/s1
InChIKeyBXCLZLXTLJRHIO-IMAKCSNVSA-N
MW1060.24 g/mol
LogP6.20
Rot. Bonds19

About (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide

(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide (PubChem CID 157489531) has the molecular formula C54H75F6N9O6 and a molecular weight of 1060.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide
PubChem CID157489531
Molecular FormulaC54H75F6N9O6
Molecular Weight1060.24 g/mol
Exact Mass1059.57
IUPAC Name(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide
SMILESC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.C[C@H](NCc1ccccn1)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C30H40F3N5O3.C24H35F3N4O3/c1-21(35-19-23-13-8-9-16-34-23)26(39)36-25(29(2,3)4)27(40)38-17-10-14-24(38)20-37(28(41)30(31,32)33)18-15-22-11-6-5-7-12-22;1-16(28)20(32)29-19(23(2,3)4)21(33)31-13-8-11-18(31)15-30(22(34)24(25,26)27)14-12-17-9-6-5-7-10-17/h5-9,11-13,16,21,24-25,35H,10,14-15,17-20H2,1-4H3,(H,36,39);5-7,9-10,16,18-19H,8,11-15,28H2,1-4H3,(H,29,32)/t21-,24-,25+;16-,18-,19+/m00/s1
InChIKeyBXCLZLXTLJRHIO-IMAKCSNVSA-N
XLogP6.20
TPSA190.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.24
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide (CID 157489531) is (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide is C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.C[C@H](NCc1ccccn1)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?
The InChIKey is BXCLZLXTLJRHIO-IMAKCSNVSA-N. The full InChI is InChI=1S/C30H40F3N5O3.C24H35F3N4O3/c1-21(35-19-23-13-8-9-16-34-23)26(39)36-25(29(2,3)4)27(40)38-17-10-14-24(38)20-37(28(41)30(31,32)33)18-15-22-11-6-5-7-12-22;1-16(28)20(32)29-19(23(2,3)4)21(33)31-13-8-11-18(31)15-30(22(34)24(25,26)27)14-12-17-9-6-5-7-10-17/h5-9,11-13,16,21,24-25,35H,10,14-15,17-20H2,1-4H3,(H,36,39);5-7,9-10,16,18-19H,8,11-15,28H2,1-4H3,(H,29,32)/t21-,24-,25+;16-,18-,19+/m00/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide?
(2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide has a molecular weight of 1060.24 g/mol, XLogP of 6.20, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(pyridin-2-ylmethylamino)propanamide is sourced from PubChem (CID 157489531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).