N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide

C40H44N10O6 — CID 167039324

About N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide

N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 167039324) has the molecular formula C40H44N10O6 and a molecular weight of 760.86 g/mol. Its IUPAC name is N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
• PubChem CID: 167039324
• Molecular Formula: C40H44N10O6
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.34
• IUPAC Name: N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
• SMILES: [H]/N=C/c1cc(C(=O)Nc2ccc3nc(CN4CCC(CCNC(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)[nH]c3c2)ccc1NC
• InChI: InChI=1S/C40H44N10O6/c1-42-28-9-7-24(18-25(28)20-41)37(53)45-26-8-10-29-31(19-26)47-33(46-29)22-49-17-14-23(21-49)13-16-44-34(51)6-3-15-43-30-5-2-4-27-36(30)40(56)50(39(27)55)32-11-12-35(52)48-38(32)54/h2,4-5,7-10,18-20,23,32,41-43H,3,6,11-17,21-22H2,1H3,(H,44,51)(H,45,53)(H,46,47)(H,48,52,54)/b41-20+
• InChIKey: RKJIKIYQNXLKFV-ZLNXIQNYSA-N
• XLogP: 3.48
• TPSA: 221.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The IUPAC name of N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide (CID 167039324) is N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide.

What is the SMILES notation for N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The canonical SMILES for N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C/c1cc(C(=O)Nc2ccc3nc(CN4CCC(CCNC(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)[nH]c3c2)ccc1NC.

What is the InChIKey of N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The InChIKey is RKJIKIYQNXLKFV-ZLNXIQNYSA-N. The full InChI is InChI=1S/C40H44N10O6/c1-42-28-9-7-24(18-25(28)20-41)37(53)45-26-8-10-29-31(19-26)47-33(46-29)22-49-17-14-23(21-49)13-16-44-34(51)6-3-15-43-30-5-2-4-27-36(30)40(56)50(39(27)55)32-11-12-35(52)48-38(32)54/h2,4-5,7-10,18-20,23,32,41-43H,3,6,11-17,21-22H2,1H3,(H,44,51)(H,45,53)(H,46,47)(H,48,52,54)/b41-20+.

What are the key properties of N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 760.86 g/mol, XLogP of 3.48, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoylamino]ethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 167039324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).