(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid

C25H34F3N3O7 — CID 166058476

IUPAC(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCO1)C(=O)N[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C25H34F3N3O7/c1-3-14(2)20(23(35)29-17(24(36)37)10-11-25(26,27)28)31-21(33)18(13-15-6-8-16(32)9-7-15)30-22(34)19-5-4-12-38-19/h6-9,14,17-20,32H,3-5,10-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t14-,17-,18-,19-,20-/m0/s1
InChIKeyMNPRGFZQJUOXBM-HVRBKMHZSA-N
MW545.56 g/mol
LogP2.04
Rot. Bonds13

About (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid

(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid (PubChem CID 166058476) has the molecular formula C25H34F3N3O7 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
PubChem CID166058476
Molecular FormulaC25H34F3N3O7
Molecular Weight545.56 g/mol
Exact Mass545.23
IUPAC Name(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCO1)C(=O)N[C@@H](CCC(F)(F)F)C(=O)O
InChIInChI=1S/C25H34F3N3O7/c1-3-14(2)20(23(35)29-17(24(36)37)10-11-25(26,27)28)31-21(33)18(13-15-6-8-16(32)9-7-15)30-22(34)19-5-4-12-38-19/h6-9,14,17-20,32H,3-5,10-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t14-,17-,18-,19-,20-/m0/s1
InChIKeyMNPRGFZQJUOXBM-HVRBKMHZSA-N
XLogP2.04
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid (CID 166058476) is (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCO1)C(=O)N[C@@H](CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?
The InChIKey is MNPRGFZQJUOXBM-HVRBKMHZSA-N. The full InChI is InChI=1S/C25H34F3N3O7/c1-3-14(2)20(23(35)29-17(24(36)37)10-11-25(26,27)28)31-21(33)18(13-15-6-8-16(32)9-7-15)30-22(34)19-5-4-12-38-19/h6-9,14,17-20,32H,3-5,10-13H2,1-2H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t14-,17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid?
(2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid has a molecular weight of 545.56 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5,5-trifluoro-2-[[(2S,3S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-oxolane-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanoic acid is sourced from PubChem (CID 166058476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).