methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate

C42H49N7O6 — CID 134270326

About methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate

methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate (PubChem CID 134270326) has the molecular formula C42H49N7O6 and a molecular weight of 747.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate
• PubChem CID: 134270326
• Molecular Formula: C42H49N7O6
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.37
• IUPAC Name: methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate
• SMILES: C=C[C@H](NC(=O)OC)C(=O)N(CCC)Cc1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c(CN(CC6(C)OCCO6)C(=O)CCC)nc4-5)ccc32)[nH]1
• InChI: InChI=1S/C42H49N7O6/c1-6-9-37(50)49(25-42(4)54-19-20-55-42)24-36-44-34-17-13-29-22-27(11-15-31(29)39(34)47-36)26-10-14-30-28(21-26)12-16-33-38(30)46-35(43-33)23-48(18-7-2)40(51)32(8-3)45-41(52)53-5/h8,10-12,14-16,21-22,32H,3,6-7,9,13,17-20,23-25H2,1-2,4-5H3,(H,43,46)(H,44,47)(H,45,52)/t32-/m0/s1
• InChIKey: NNMQAVUZSHXQGG-YTTGMZPUSA-N
• XLogP: 6.41
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate (CID 134270326) is methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate is C=C[C@H](NC(=O)OC)C(=O)N(CCC)Cc1nc2c(ccc3cc(-c4ccc5c(c4)CCc4[nH]c(CN(CC6(C)OCCO6)C(=O)CCC)nc4-5)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate?

The InChIKey is NNMQAVUZSHXQGG-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H49N7O6/c1-6-9-37(50)49(25-42(4)54-19-20-55-42)24-36-44-34-17-13-29-22-27(11-15-31(29)39(34)47-36)26-10-14-30-28(21-26)12-16-33-38(30)46-35(43-33)23-48(18-7-2)40(51)32(8-3)45-41(52)53-5/h8,10-12,14-16,21-22,32H,3,6-7,9,13,17-20,23-25H2,1-2,4-5H3,(H,43,46)(H,44,47)(H,45,52)/t32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate?

methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 747.90 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[7-[2-[[butanoyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 134270326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).