(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate

C37H42N4O6 — CID 90875216

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
SMILES[2H]c1c([2H])c([2H])c(-c2c3cc(C)/c(=N/CC)cc-3oc3cc(NCC)c(C)cc23)c(C(=O)N(C)CCCCCC(=O)On2c(O)ccc2O)c1[2H]
InChIInChI=1S/C37H42N4O6/c1-6-38-29-21-31-27(19-23(29)3)36(28-20-24(4)30(39-7-2)22-32(28)46-31)25-13-10-11-14-26(25)37(45)40(5)18-12-8-9-15-35(44)47-41-33(42)16-17-34(41)43/h10-11,13-14,16-17,19-22,38,42-43H,6-9,12,15,18H2,1-5H3/b39-30+/i10D,11D,13D,14D
InChIKeyXLKFNJKQZDAFBC-FUOOBEOPSA-N
MW642.79 g/mol
LogP6.67
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate (PubChem CID 90875216) has the molecular formula C37H42N4O6 and a molecular weight of 642.79 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
PubChem CID90875216
Molecular FormulaC37H42N4O6
Molecular Weight642.79 g/mol
Exact Mass642.34
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
SMILES[2H]c1c([2H])c([2H])c(-c2c3cc(C)/c(=N/CC)cc-3oc3cc(NCC)c(C)cc23)c(C(=O)N(C)CCCCCC(=O)On2c(O)ccc2O)c1[2H]
InChIInChI=1S/C37H42N4O6/c1-6-38-29-21-31-27(19-23(29)3)36(28-20-24(4)30(39-7-2)22-32(28)46-31)25-13-10-11-14-26(25)37(45)40(5)18-12-8-9-15-35(44)47-41-33(42)16-17-34(41)43/h10-11,13-14,16-17,19-22,38,42-43H,6-9,12,15,18H2,1-5H3/b39-30+/i10D,11D,13D,14D
InChIKeyXLKFNJKQZDAFBC-FUOOBEOPSA-N
XLogP6.67
TPSA129.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate (CID 90875216) is (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate is [2H]c1c([2H])c([2H])c(-c2c3cc(C)/c(=N/CC)cc-3oc3cc(NCC)c(C)cc23)c(C(=O)N(C)CCCCCC(=O)On2c(O)ccc2O)c1[2H].
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?
The InChIKey is XLKFNJKQZDAFBC-FUOOBEOPSA-N. The full InChI is InChI=1S/C37H42N4O6/c1-6-38-29-21-31-27(19-23(29)3)36(28-20-24(4)30(39-7-2)22-32(28)46-31)25-13-10-11-14-26(25)37(45)40(5)18-12-8-9-15-35(44)47-41-33(42)16-17-34(41)43/h10-11,13-14,16-17,19-22,38,42-43H,6-9,12,15,18H2,1-5H3/b39-30+/i10D,11D,13D,14D.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate has a molecular weight of 642.79 g/mol, XLogP of 6.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate is sourced from PubChem (CID 90875216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).