4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate

C68H84N16O27 — CID 159954764

About 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate

4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 159954764) has the molecular formula C68H84N16O27 and a molecular weight of 1557.50 g/mol. Its IUPAC name is 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate
• PubChem CID: 159954764
• Molecular Formula: C68H84N16O27
• Molecular Weight: 1557.50 g/mol
• Exact Mass: 1556.57
• IUPAC Name: 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate
• SMILES: NCCN(CCN)C(=O)CCC(=O)O.O=C(CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCC(=O)N(CCNC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)CCNC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H47N9O15.C20H20N4O9.C8H17N3O3/c50-27(1-3-29(52)44(19-23-46-32(55)5-6-33(46)56)20-24-47-34(57)7-8-35(47)58)41-15-17-43(31(54)13-14-40(63)64)18-16-42-28(51)2-4-30(53)45(21-25-48-36(59)9-10-37(48)60)22-26-49-38(61)11-12-39(49)62;25-13(7-8-20(32)33-24-18(30)5-6-19(24)31)21(9-11-22-14(26)1-2-15(22)27)10-12-23-16(28)3-4-17(23)29;9-3-5-11(6-4-10)7(12)1-2-8(13)14/h5-12H,1-4,13-26H2,(H,41,50)(H,42,51)(H,63,64);1-4H,5-12H2;1-6,9-10H2,(H,13,14)
• InChIKey: OCOMZHGRLJFGQZ-UHFFFAOYSA-N
• XLogP: -7.52
• TPSA: 574.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.50
LogP ≤ 5	-7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate?

The IUPAC name of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate (CID 159954764) is 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate.

What is the SMILES notation for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate?

The canonical SMILES for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate is NCCN(CCN)C(=O)CCC(=O)O.O=C(CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.O=C(O)CCC(=O)N(CCNC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)CCNC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate?

The InChIKey is OCOMZHGRLJFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O15.C20H20N4O9.C8H17N3O3/c50-27(1-3-29(52)44(19-23-46-32(55)5-6-33(46)56)20-24-47-34(57)7-8-35(47)58)41-15-17-43(31(54)13-14-40(63)64)18-16-42-28(51)2-4-30(53)45(21-25-48-36(59)9-10-37(48)60)22-26-49-38(61)11-12-39(49)62;25-13(7-8-20(32)33-24-18(30)5-6-19(24)31)21(9-11-22-14(26)1-2-15(22)27)10-12-23-16(28)3-4-17(23)29;9-3-5-11(6-4-10)7(12)1-2-8(13)14/h5-12H,1-4,13-26H2,(H,41,50)(H,42,51)(H,63,64);1-4H,5-12H2;1-6,9-10H2,(H,13,14).

What are the key properties of 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate?

4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 1557.50 g/mol, XLogP of -7.52, 44 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-aminoethyl)amino]-4-oxobutanoic acid;4-[bis[2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]ethyl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 159954764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).