N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide

C26H32N8O3 — CID 163266383

About N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide

N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 163266383) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
• PubChem CID: 163266383
• Molecular Formula: C26H32N8O3
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide
• SMILES: [H]/N=C/c1cc(C(=O)Nc2ccc3nc(CN4CCC(CC(=O)NCCC(N)=O)C4)[nH]c3c2)ccc1NC
• InChI: InChI=1S/C26H32N8O3/c1-29-20-4-2-17(11-18(20)13-27)26(37)31-19-3-5-21-22(12-19)33-24(32-21)15-34-9-7-16(14-34)10-25(36)30-8-6-23(28)35/h2-5,11-13,16,27,29H,6-10,14-15H2,1H3,(H2,28,35)(H,30,36)(H,31,37)(H,32,33)/b27-13+
• InChIKey: QVMIGHPJKCVPJH-UVHMKAGCSA-N
• XLogP: 2.06
• TPSA: 169.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The IUPAC name of N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide (CID 163266383) is N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide.

What is the SMILES notation for N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The canonical SMILES for N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C/c1cc(C(=O)Nc2ccc3nc(CN4CCC(CC(=O)NCCC(N)=O)C4)[nH]c3c2)ccc1NC.

What is the InChIKey of N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

The InChIKey is QVMIGHPJKCVPJH-UVHMKAGCSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-29-20-4-2-17(11-18(20)13-27)26(37)31-19-3-5-21-22(12-19)33-24(32-21)15-34-9-7-16(14-34)10-25(36)30-8-6-23(28)35/h2-5,11-13,16,27,29H,6-10,14-15H2,1H3,(H2,28,35)(H,30,36)(H,31,37)(H,32,33)/b27-13+.

What are the key properties of N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide?

N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 504.60 g/mol, XLogP of 2.06, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]pyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 163266383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).