methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C44H57N7O7 — CID 66837431

About methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66837431) has the molecular formula C44H57N7O7 and a molecular weight of 795.98 g/mol. Its IUPAC name is methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66837431
• Molecular Formula: C44H57N7O7
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.43
• IUPAC Name: methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(NC(=C)[C@H](C)N(CCC)C(=O)C(NC(=O)OC)C(C)C)c1ccc2oc3c(c2c1)CCc1cc(-c2cnc([C@H](C)NC(=O)C(NC(=O)OC)C(C)C)[nH]2)ccc1-3
• InChI: InChI=1S/C44H57N7O7/c1-12-19-51(42(53)38(24(4)5)50-44(55)57-11)28(9)25(6)46-26(7)29-15-18-36-34(21-29)33-17-13-30-20-31(14-16-32(30)39(33)58-36)35-22-45-40(48-35)27(8)47-41(52)37(23(2)3)49-43(54)56-10/h14-16,18,20-24,27-28,37-38,46H,6-7,12-13,17,19H2,1-5,8-11H3,(H,45,48)(H,47,52)(H,49,54)(H,50,55)/t27-,28-,37?,38?/m0/s1
• InChIKey: FRSJLIUTFBIILQ-SQNKHCJPSA-N
• XLogP: 7.23
• TPSA: 179.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66837431) is methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(NC(=C)[C@H](C)N(CCC)C(=O)C(NC(=O)OC)C(C)C)c1ccc2oc3c(c2c1)CCc1cc(-c2cnc([C@H](C)NC(=O)C(NC(=O)OC)C(C)C)[nH]2)ccc1-3.

What is the InChIKey of methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FRSJLIUTFBIILQ-SQNKHCJPSA-N. The full InChI is InChI=1S/C44H57N7O7/c1-12-19-51(42(53)38(24(4)5)50-44(55)57-11)28(9)25(6)46-26(7)29-15-18-36-34(21-29)33-17-13-30-20-31(14-16-32(30)39(33)58-36)35-22-45-40(48-35)27(8)47-41(52)37(23(2)3)49-43(54)56-10/h14-16,18,20-24,27-28,37-38,46H,6-7,12-13,17,19H2,1-5,8-11H3,(H,45,48)(H,47,52)(H,49,54)(H,50,55)/t27-,28-,37?,38?/m0/s1.

What are the key properties of methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.98 g/mol, XLogP of 7.23, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(2S)-3-[1-[3-[2-[(1S)-1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]-5,6-dihydronaphtho[1,2-b][1]benzofuran-8-yl]ethenylamino]but-3-en-2-yl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66837431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).