(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide

C24H32F3N7O4 — CID 59885365

IUPAC(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide
SMILESCCC(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(=O)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C24H32F3N7O4/c1-5-17(18(35)13-34-32-23(31-33-34)24(25,26)27)29-21(37)15(4)28-22(38)20(14(2)3)30-19(36)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20H,5,11-13H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)/t15-,17?,20-/m0/s1
InChIKeyQFPGFMWETHTWBE-NUSPTKLCSA-N
MW539.56 g/mol
LogP1.43
Rot. Bonds13

About (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide

(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide (PubChem CID 59885365) has the molecular formula C24H32F3N7O4 and a molecular weight of 539.56 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide
PubChem CID59885365
Molecular FormulaC24H32F3N7O4
Molecular Weight539.56 g/mol
Exact Mass539.25
IUPAC Name(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide
SMILESCCC(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(=O)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C24H32F3N7O4/c1-5-17(18(35)13-34-32-23(31-33-34)24(25,26)27)29-21(37)15(4)28-22(38)20(14(2)3)30-19(36)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20H,5,11-13H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)/t15-,17?,20-/m0/s1
InChIKeyQFPGFMWETHTWBE-NUSPTKLCSA-N
XLogP1.43
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide (CID 59885365) is (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide is CCC(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(=O)Cn1nnc(C(F)(F)F)n1.
What is the InChIKey of (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide?
The InChIKey is QFPGFMWETHTWBE-NUSPTKLCSA-N. The full InChI is InChI=1S/C24H32F3N7O4/c1-5-17(18(35)13-34-32-23(31-33-34)24(25,26)27)29-21(37)15(4)28-22(38)20(14(2)3)30-19(36)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20H,5,11-13H2,1-4H3,(H,28,38)(H,29,37)(H,30,36)/t15-,17?,20-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide?
(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide has a molecular weight of 539.56 g/mol, XLogP of 1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide is sourced from PubChem (CID 59885365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).