Ac-Val-Pro-Val-CF3

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(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)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
MW407.40 g/mol
LogP2.10
Rot. Bonds7

About Ac-Val-Pro-Val-CF3

Ac-Val-Pro-Val-CF3 (PubChem CID 73353306) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.40 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 NameAc-Val-Pro-Val-CF3
PubChem CID73353306
Molecular FormulaC18H28F3N3O4
Molecular Weight407.40 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(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)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
XLogP2.10
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity620

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ac-Val-Pro-Val-CF3?
The IUPAC name of Ac-Val-Pro-Val-CF3 (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 Ac-Val-Pro-Val-CF3?
The canonical SMILES for Ac-Val-Pro-Val-CF3 is CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)C.
What is the InChIKey of Ac-Val-Pro-Val-CF3?
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 Ac-Val-Pro-Val-CF3?
Ac-Val-Pro-Val-CF3 has a molecular weight of 407.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-Val-Pro-Val-CF3 is sourced from PubChem (CID 73353306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).