methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C59H70FN7O9S — CID 160935286

About methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 160935286) has the molecular formula C59H70FN7O9S and a molecular weight of 1072.31 g/mol. Its IUPAC name is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 160935286
• Molecular Formula: C59H70FN7O9S
• Molecular Weight: 1072.31 g/mol
• Exact Mass: 1071.49
• IUPAC Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCc1ccc(C2Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)C4)cc(F)c3-c3cc4cc(C5=CN=C([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6CCOC(C)(C)C6)C5)ccc4n32)s1
• InChI: InChI=1S/C59H70FN7O9S/c1-8-40-14-16-49(77-40)55-67-44-15-13-33(38-25-42(61-31-38)45-11-9-19-65(45)53(68)51(63-56(70)72-6)34-17-21-74-58(2,3)29-34)23-37(44)27-47(67)50-41(60)24-36(28-48(50)76-55)39-26-43(62-32-39)46-12-10-20-66(46)54(69)52(64-57(71)73-7)35-18-22-75-59(4,5)30-35/h13-16,23-24,27-28,31-32,34-35,45-46,51-52,55H,8-12,17-22,25-26,29-30H2,1-7H3,(H,63,70)(H,64,71)/t34?,35?,45-,46-,51?,52?,55?/m0/s1
• InChIKey: KJAKHOYLIHNXNM-WLYDJJPISA-N
• XLogP: 10.22
• TPSA: 174.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.31
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 160935286) is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CCc1ccc(C2Oc3cc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)C4)cc(F)c3-c3cc4cc(C5=CN=C([C@@H]6CCCN6C(=O)C(NC(=O)OC)C6CCOC(C)(C)C6)C5)ccc4n32)s1.

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

The InChIKey is KJAKHOYLIHNXNM-WLYDJJPISA-N. The full InChI is InChI=1S/C59H70FN7O9S/c1-8-40-14-16-49(77-40)55-67-44-15-13-33(38-25-42(61-31-38)45-11-9-19-65(45)53(68)51(63-56(70)72-6)34-17-21-74-58(2,3)29-34)23-37(44)27-47(67)50-41(60)24-36(28-48(50)76-55)39-26-43(62-32-39)46-12-10-20-66(46)54(69)52(64-57(71)73-7)35-18-22-75-59(4,5)30-35/h13-16,23-24,27-28,31-32,34-35,45-46,51-52,55H,8-12,17-22,25-26,29-30H2,1-7H3,(H,63,70)(H,64,71)/t34?,35?,45-,46-,51?,52?,55?/m0/s1.

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

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1072.31 g/mol, XLogP of 10.22, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 160935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).