1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C24H32F3N3O4S — CID 44298945

IUPAC1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)SC
InChIInChI=1S/C24H32F3N3O4S/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17?,18?,19-/m0/s1
InChIKeyVSPDMNZQRRTGKJ-ACBHZAAOSA-N
MW515.60 g/mol
LogP4.70
Rot. Bonds9

About 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 44298945) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
PubChem CID44298945
Molecular FormulaC24H32F3N3O4S
Molecular Weight515.60 g/mol
Exact Mass515.21
IUPAC Name1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)SC
InChIInChI=1S/C24H32F3N3O4S/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17?,18?,19-/m0/s1
InChIKeyVSPDMNZQRRTGKJ-ACBHZAAOSA-N
XLogP4.70
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity782

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 44298945) is 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)SC.
What is the InChIKey of 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is VSPDMNZQRRTGKJ-ACBHZAAOSA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c1-13(2)18(20(31)24(25,26)27)28-22(33)17-7-6-12-30(17)23(34)19(14(3)4)29-21(32)15-8-10-16(35-5)11-9-15/h8-11,13-14,17-19H,6-7,12H2,1-5H3,(H,28,33)(H,29,32)/t17?,18?,19-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?
1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-2-[(4-methylsulfanylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 44298945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).