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

C32H54N6O14S — CID 160509908

About 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

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 (PubChem CID 160509908) has the molecular formula C32H54N6O14S and a molecular weight of 778.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160509908
• Molecular Formula: C32H54N6O14S
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.34
• IUPAC Name: 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
• SMILES: C.C.C.C.CCCCN.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
• InChI: InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C4H11N.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;1-2-3-4-5;1-5-2(3)4;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;2-5H2,1H3;1H3,(H2,3,4);4*1H4
• InChIKey: QSXJPDRQFANULJ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 292.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.C.CCCCN.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 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?

The InChIKey is QSXJPDRQFANULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C8H9NO4.C6H5NO4.C4H11N.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;1-2-3-4-5;1-5-2(3)4;;;;/h3-4H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);2-3H,1H3;2-5H2,1H3;1H3,(H2,3,4);4*1H4.

What are the key properties of 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?

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 has a molecular weight of 778.88 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160509908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).