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

C27H36N6O15S — CID 159385322

IUPAC4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCOCN.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/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)
InChIKeyLLKOHHAUKYPJJL-UHFFFAOYSA-N
MW716.68 g/mol
LogP-1.02
Rot. Bonds11

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 159385322) has the molecular formula C27H36N6O15S and a molecular weight of 716.68 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID159385322
Molecular FormulaC27H36N6O15S
Molecular Weight716.68 g/mol
Exact Mass716.20
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCOCN.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/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)
InChIKeyLLKOHHAUKYPJJL-UHFFFAOYSA-N
XLogP-1.02
TPSA301.97 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 5-1.02
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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Related Compounds

4-(2,5-Dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90758217
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;2-ethoxyethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 157190069
2-(Aminomethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 158183023
3-(Aminomethoxy)propanoic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 158186920
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
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;2-propoxyethanamine;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 159749315
Butan-1-amine;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 160509908
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;2-ethoxyethanamine;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 160888109
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;2-ethoxyethanamine;methane;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 161228076
2-(2-Aminoethoxy)acetic acid;4-(2,5-dioxopyrrol-1-yl)butanoic acid;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 161887820

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 159385322) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;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;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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is 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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is LLKOHHAUKYPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C3H9NO.C2H5NO2/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).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;ethoxymethanamine;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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 716.68 g/mol, XLogP of -1.02, 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;methyl carbamate;methyl 2,5-dioxopyrrole-1-carboxylate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 159385322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).