methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O8 — CID 134388421

About methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134388421) has the molecular formula C44H54N8O8 and a molecular weight of 822.96 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134388421
• Molecular Formula: C44H54N8O8
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.41
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)OCCc2c-3oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C44H54N8O8/c1-8-16-51(41(53)37(24(2)3)49-43(55)57-6)23-36-45-21-31(47-36)27-11-13-29-35(20-27)59-18-15-28-30-19-26(12-14-34(30)60-39(28)29)32-22-46-40(48-32)33-10-9-17-52(33)42(54)38(25(4)5)50-44(56)58-7/h11-14,19-22,24-25,33,37-38H,8-10,15-18,23H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,37?,38?/m0/s1
• InChIKey: LSHACTZQSKQQEJ-RJZGSXQISA-N
• XLogP: 6.98
• TPSA: 197.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134388421) is methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)OCCc2c-3oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LSHACTZQSKQQEJ-RJZGSXQISA-N. The full InChI is InChI=1S/C44H54N8O8/c1-8-16-51(41(53)37(24(2)3)49-43(55)57-6)23-36-45-21-31(47-36)27-11-13-29-35(20-27)59-18-15-28-30-19-26(12-14-34(30)60-39(28)29)32-22-46-40(48-32)33-10-9-17-52(33)42(54)38(25(4)5)50-44(56)58-7/h11-14,19-22,24-25,33,37-38H,8-10,15-18,23H2,1-7H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,37?,38?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 822.96 g/mol, XLogP of 6.98, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134388421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).