methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate

C59H70FN9O9S — CID 123597203

About methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123597203) has the molecular formula C59H70FN9O9S and a molecular weight of 1100.33 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123597203
• Molecular Formula: C59H70FN9O9S
• Molecular Weight: 1100.33 g/mol
• Exact Mass: 1099.50
• IUPAC Name: methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: CCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C1CC(C)OC(C)C1
• InChI: InChI=1S/C59H70FN9O9S/c1-7-75-59(73)66-52(39-22-32(4)77-33(5)23-39)56(71)68-19-9-11-45(68)54-62-29-42(64-54)36-25-40(60)50-46-26-37-24-35(14-15-43(37)69(46)57(78-47(50)27-36)49-17-16-48(79-49)34-12-13-34)41-28-61-53(63-41)44-10-8-18-67(44)55(70)51(65-58(72)74-6)38-20-30(2)76-31(3)21-38/h14-17,24-34,38-39,44-45,51-52,57H,7-13,18-23H2,1-6H3,(H,61,63)(H,62,64)(H,65,72)(H,66,73)
• InChIKey: UCUAGSANOJUBAA-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 207.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.33
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate (CID 123597203) is methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate is CCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C5CC(C)OC(C)C5)[nH]4)ccc32)[nH]1)C1CC(C)OC(C)C1.

What is the InChIKey of methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is UCUAGSANOJUBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70FN9O9S/c1-7-75-59(73)66-52(39-22-32(4)77-33(5)23-39)56(71)68-19-9-11-45(68)54-62-29-42(64-54)36-25-40(60)50-46-26-37-24-35(14-15-43(37)69(46)57(78-47(50)27-36)49-17-16-48(79-49)34-12-13-34)41-28-61-53(63-41)44-10-8-18-67(44)55(70)51(65-58(72)74-6)38-20-30(2)76-31(3)21-38/h14-17,24-34,38-39,44-45,51-52,57H,7-13,18-23H2,1-6H3,(H,61,63)(H,62,64)(H,65,72)(H,66,73).

What are the key properties of methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1100.33 g/mol, XLogP of 10.68, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[1-[2-(2,6-dimethyloxan-4-yl)-2-(ethoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(2,6-dimethyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123597203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).