methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C40H48N8O5 — CID 143849190

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 143849190) has the molecular formula C40H48N8O5 and a molecular weight of 720.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 143849190
• Molecular Formula: C40H48N8O5
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: C=CCCN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](CC)NC(=O)OC)nc54)c3)cc2)[nH]1)C(=O)[C@@H](N)C(C)OC
• InChI: InChI=1S/C40H48N8O5/c1-6-8-19-47(39(50)35(41)24(3)52-4)23-34-42-22-32(43-34)26-13-11-25(12-14-26)27-15-17-29-28(21-27)16-18-31-36(29)46-37(44-31)33-10-9-20-48(33)38(49)30(7-2)45-40(51)53-5/h6,11-18,21-22,24,30,33,35H,1,7-10,19-20,23,41H2,2-5H3,(H,42,43)(H,44,46)(H,45,51)/t24?,30-,33-,35-/m0/s1
• InChIKey: DDDNFSYUWOTUGB-MPHTUBCISA-N
• XLogP: 5.84
• TPSA: 171.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
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-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 143849190) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=CCCN(Cc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](CC)NC(=O)OC)nc54)c3)cc2)[nH]1)C(=O)[C@@H](N)C(C)OC.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is DDDNFSYUWOTUGB-MPHTUBCISA-N. The full InChI is InChI=1S/C40H48N8O5/c1-6-8-19-47(39(50)35(41)24(3)52-4)23-34-42-22-32(43-34)26-13-11-25(12-14-26)27-15-17-29-28(21-27)16-18-31-36(29)46-37(44-31)33-10-9-20-48(33)38(49)30(7-2)45-40(51)53-5/h6,11-18,21-22,24,30,33,35H,1,7-10,19-20,23,41H2,2-5H3,(H,42,43)(H,44,46)(H,45,51)/t24?,30-,33-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 720.87 g/mol, XLogP of 5.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[[[(2S)-2-amino-3-methoxybutanoyl]-but-3-enylamino]methyl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143849190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).