3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

C23H39F2N3O5 — CID 59990476

IUPAC3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCCC(C)[C@H](NC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C23H39F2N3O5/c1-5-14(4)19(26-13(2)3)22(31)28-17(11-15-9-7-6-8-10-15)21(30)27-16(12-18(24)25)20(29)23(32)33/h13-19,26H,5-12H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t14?,16?,17-,19-/m0/s1
InChIKeyPWLNKXHUFTXETR-HVTNRZIGSA-N
MW475.58 g/mol
LogP2.65
Rot. Bonds14

About 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 59990476) has the molecular formula C23H39F2N3O5 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
PubChem CID59990476
Molecular FormulaC23H39F2N3O5
Molecular Weight475.58 g/mol
Exact Mass475.29
IUPAC Name3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCCC(C)[C@H](NC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C23H39F2N3O5/c1-5-14(4)19(26-13(2)3)22(31)28-17(11-15-9-7-6-8-10-15)21(30)27-16(12-18(24)25)20(29)23(32)33/h13-19,26H,5-12H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t14?,16?,17-,19-/m0/s1
InChIKeyPWLNKXHUFTXETR-HVTNRZIGSA-N
XLogP2.65
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 59990476) is 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CCC(C)[C@H](NC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The InChIKey is PWLNKXHUFTXETR-HVTNRZIGSA-N. The full InChI is InChI=1S/C23H39F2N3O5/c1-5-14(4)19(26-13(2)3)22(31)28-17(11-15-9-7-6-8-10-15)21(30)27-16(12-18(24)25)20(29)23(32)33/h13-19,26H,5-12H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t14?,16?,17-,19-/m0/s1.
What are the key properties of 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 475.58 g/mol, XLogP of 2.65, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-cyclohexyl-2-[[(2S)-3-methyl-2-(propan-2-ylamino)pentanoyl]amino]propanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 59990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).