methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H54N8O7 — CID 70911748

About methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70911748) has the molecular formula C42H54N8O7 and a molecular weight of 782.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70911748
• Molecular Formula: C42H54N8O7
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)N1)C(C)C
• InChI: InChI=1S/C42H54N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-15-7-9-33(49)37-43-19-31(45-37)25-11-13-29-27(17-25)21-57-22-28-18-26(12-14-30(28)29)32-20-44-38(46-32)34-10-8-16-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-14,17-19,23-24,32-36H,7-10,15-16,20-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t32?,33-,34-,35-,36-/m0/s1
• InChIKey: WWPFLYMOROACJD-BICVAKKNSA-N
• XLogP: 5.23
• TPSA: 179.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70911748) is methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WWPFLYMOROACJD-BICVAKKNSA-N. The full InChI is InChI=1S/C42H54N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-15-7-9-33(49)37-43-19-31(45-37)25-11-13-29-27(17-25)21-57-22-28-18-26(12-14-30(28)29)32-20-44-38(46-32)34-10-8-16-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-14,17-19,23-24,32-36H,7-10,15-16,20-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t32?,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 782.94 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[9-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70911748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).