(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C18H28F3N3O4 — CID 73353306

IUPAC(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C18H28F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-14H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13-,14-/m0/s1
InChIKeyFMOWSEKFCPOFEZ-IHRRRGAJSA-N
MW407.43 g/mol
LogP1.41
Rot. Bonds7

About (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 73353306) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID73353306
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C18H28F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-14H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13-,14-/m0/s1
InChIKeyFMOWSEKFCPOFEZ-IHRRRGAJSA-N
XLogP1.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Elastins
CID 439221
ZD-8321
CID 9910174
L-valyl-L-proline hexylamide
CID 11623539
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
(2S)-aminobutyryl-L-proline-(2S)-methylbutylamide
CID 11623159
Acetyl-Pro-Ala-Pro-Ala-trifluoro methane
CID 44353385
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
CID 44353386
L-leucyl-L-prolinamide
CID 11557656
(S)-1-((S)-2-amino-3-methylbutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 9970317
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester
CID 11796530
Pareptide
CID 10086055
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 11450670

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 73353306) is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is FMOWSEKFCPOFEZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H28F3N3O4/c1-9(2)13(15(26)18(19,20)21)23-16(27)12-7-6-8-24(12)17(28)14(10(3)4)22-11(5)25/h9-10,12-14H,6-8H2,1-5H3,(H,22,25)(H,23,27)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73353306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).