(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

C26H24F3N3O7 — CID 90945593

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24F3N3O7/c27-26(28,29)25(38)31-19(24(37)39-32-20(33)13-14-21(32)34)8-4-5-15-30-23(36)18-11-9-17(10-12-18)22(35)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,33-34H,4-5,8,15H2,(H,30,36)(H,31,38)/t19-/m0/s1
InChIKeyRMMRNSDDUJCMAG-IBGZPJMESA-N
MW547.49 g/mol
LogP2.73
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 90945593) has the molecular formula C26H24F3N3O7 and a molecular weight of 547.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID90945593
Molecular FormulaC26H24F3N3O7
Molecular Weight547.49 g/mol
Exact Mass547.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24F3N3O7/c27-26(28,29)25(38)31-19(24(37)39-32-20(33)13-14-21(32)34)8-4-5-15-30-23(36)18-11-9-17(10-12-18)22(35)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,33-34H,4-5,8,15H2,(H,30,36)(H,31,38)/t19-/m0/s1
InChIKeyRMMRNSDDUJCMAG-IBGZPJMESA-N
XLogP2.73
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-naphthalen-2-ylbutanoate
CID 53780793
(2,5-Dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54017434
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
CID 54117627
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69139077
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91126543
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548
(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 91480917
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-benzoylbenzoyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 91488381

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 90945593) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is O=C(NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)On1c(O)ccc1O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is RMMRNSDDUJCMAG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F3N3O7/c27-26(28,29)25(38)31-19(24(37)39-32-20(33)13-14-21(32)34)8-4-5-15-30-23(36)18-11-9-17(10-12-18)22(35)16-6-2-1-3-7-16/h1-3,6-7,9-14,19,33-34H,4-5,8,15H2,(H,30,36)(H,31,38)/t19-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 547.49 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 90945593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).