(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate

C21H24F2N4O7 — CID 91196548

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
SMILESO=C(CNC(=O)c1ccccc1)NC(CCCCNC(=O)C(F)F)C(=O)On1c(O)ccc1O
InChIInChI=1S/C21H24F2N4O7/c22-18(23)20(32)24-11-5-4-8-14(21(33)34-27-16(29)9-10-17(27)30)26-15(28)12-25-19(31)13-6-2-1-3-7-13/h1-3,6-7,9-10,14,18,29-30H,4-5,8,11-12H2,(H,24,32)(H,25,31)(H,26,28)
InChIKeyIFSYDSCSUFPWRG-UHFFFAOYSA-N
MW482.44 g/mol
LogP0.32
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate (PubChem CID 91196548) has the molecular formula C21H24F2N4O7 and a molecular weight of 482.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
PubChem CID91196548
Molecular FormulaC21H24F2N4O7
Molecular Weight482.44 g/mol
Exact Mass482.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
SMILESO=C(CNC(=O)c1ccccc1)NC(CCCCNC(=O)C(F)F)C(=O)On1c(O)ccc1O
InChIInChI=1S/C21H24F2N4O7/c22-18(23)20(32)24-11-5-4-8-14(21(33)34-27-16(29)9-10-17(27)30)26-15(28)12-25-19(31)13-6-2-1-3-7-13/h1-3,6-7,9-10,14,18,29-30H,4-5,8,11-12H2,(H,24,32)(H,25,31)(H,26,28)
InChIKeyIFSYDSCSUFPWRG-UHFFFAOYSA-N
XLogP0.32
TPSA158.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 50.32
H-Bond Donors ≤ 55
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) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(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) 2-[[(2S)-2-methyl-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
CID 54241208
(2,5-Dihydroxypyrrol-1-yl) 2-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54317860
(2,5-Dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-dihydroxypyrrol-1-yl)methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 54518388
(2,5-Dihydroxypyrrol-1-yl) 3,4-dihydroxy-4-methyl-6-[(2,3,4,5,6-pentafluorobenzoyl)amino]hexanoate
CID 54518635
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(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) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate (CID 91196548) is (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate is O=C(CNC(=O)c1ccccc1)NC(CCCCNC(=O)C(F)F)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate?
The InChIKey is IFSYDSCSUFPWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O7/c22-18(23)20(32)24-11-5-4-8-14(21(33)34-27-16(29)9-10-17(27)30)26-15(28)12-25-19(31)13-6-2-1-3-7-13/h1-3,6-7,9-10,14,18,29-30H,4-5,8,11-12H2,(H,24,32)(H,25,31)(H,26,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate has a molecular weight of 482.44 g/mol, XLogP of 0.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate is sourced from PubChem (CID 91196548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).