4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

C31H52N6O15S — CID 159258551

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC.C.C.C.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H9NO.C2H5NO2.4CH4/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4);4*1H4
InChIKeyKWFDYURQDSUOIA-UHFFFAOYSA-N
MW780.85 g/mol
LogP1.53
Rot. Bonds11

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 159258551) has the molecular formula C31H52N6O15S and a molecular weight of 780.85 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID159258551
Molecular FormulaC31H52N6O15S
Molecular Weight780.85 g/mol
Exact Mass780.32
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC.C.C.C.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H9NO.C2H5NO2.4CH4/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4);4*1H4
InChIKeyKWFDYURQDSUOIA-UHFFFAOYSA-N
XLogP1.53
TPSA301.97 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 159258551) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is C.C.C.C.CCOCN.COC(=O)N1C(=O)C=CC1=O.COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.O=C(O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is KWFDYURQDSUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H9NO.C2H5NO2.4CH4/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;1-11-6(10)7-4(8)2-3-5(7)9;1-2-5-3-4;1-5-2(3)4;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;2-4H2,1H3;1H3,(H2,3,4);4*1H4.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 780.85 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 159258551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).