(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

C33H34N4O6 — CID 89166905

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILES[H]/N=c1\cc2oc3cc(N)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C33H34N4O6/c1-19-15-23-27(17-25(19)34)42-28-18-26(35)20(2)16-24(28)32(23)21-9-6-7-10-22(21)33(41)36(3)14-8-4-5-11-31(40)43-37-29(38)12-13-30(37)39/h6-7,9-10,15-18,34H,4-5,8,11-14,35H2,1-3H3/b34-25+
InChIKeyYIVQVUQPTWUGJN-YQCHCMBFSA-N
MW582.66 g/mol
LogP5.12
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (PubChem CID 89166905) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
PubChem CID89166905
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILES[H]/N=c1\cc2oc3cc(N)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C33H34N4O6/c1-19-15-23-27(17-25(19)34)42-28-18-26(35)20(2)16-24(28)32(23)21-9-6-7-10-22(21)33(41)36(3)14-8-4-5-11-31(40)43-37-29(38)12-13-30(37)39/h6-7,9-10,15-18,34H,4-5,8,11-14,35H2,1-3H3/b34-25+
InChIKeyYIVQVUQPTWUGJN-YQCHCMBFSA-N
XLogP5.12
TPSA147.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (CID 89166905) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is [H]/N=c1\cc2oc3cc(N)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)ON3C(=O)CCC3=O)c-2cc1C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The InChIKey is YIVQVUQPTWUGJN-YQCHCMBFSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-19-15-23-27(17-25(19)34)42-28-18-26(35)20(2)16-24(28)32(23)21-9-6-7-10-22(21)33(41)36(3)14-8-4-5-11-31(40)43-37-29(38)12-13-30(37)39/h6-7,9-10,15-18,34H,4-5,8,11-14,35H2,1-3H3/b34-25+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate has a molecular weight of 582.66 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is sourced from PubChem (CID 89166905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).