methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50N10O7 — CID 123724123

About methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123724123) has the molecular formula C41H50N10O7 and a molecular weight of 794.91 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123724123
• Molecular Formula: C41H50N10O7
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.39
• IUPAC Name: methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)NC(=O)c2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2N3)[nH]1)C(C)C
• InChI: InChI=1S/C41H50N10O7/c1-21(2)33(48-40(55)57-5)38(53)50-15-7-9-31(50)35-42-19-29(45-35)23-11-13-26-25(17-23)37(52)47-28-18-24(12-14-27(28)44-26)30-20-43-36(46-30)32-10-8-16-51(32)39(54)34(22(3)4)49-41(56)58-6/h11-14,17-22,31-34,44H,7-10,15-16H2,1-6H3,(H,42,45)(H,43,46)(H,47,52)(H,48,55)(H,49,56)
• InChIKey: MDOPSYRHSUBMFP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 215.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123724123) is methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)NC(=O)c2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc2N3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MDOPSYRHSUBMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N10O7/c1-21(2)33(48-40(55)57-5)38(53)50-15-7-9-31(50)35-42-19-29(45-35)23-11-13-26-25(17-23)37(52)47-28-18-24(12-14-27(28)44-26)30-20-43-36(46-30)32-10-8-16-51(32)39(54)34(22(3)4)49-41(56)58-6/h11-14,17-22,31-34,44H,7-10,15-16H2,1-6H3,(H,42,45)(H,43,46)(H,47,52)(H,48,55)(H,49,56).

What are the key properties of methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 794.91 g/mol, XLogP of 5.86, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[3-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123724123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).