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

C60H70FN7O9S — CID 158798719

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

methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (PubChem CID 158798719) has the molecular formula C60H70FN7O9S and a molecular weight of 1084.32 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
• PubChem CID: 158798719
• Molecular Formula: C60H70FN7O9S
• Molecular Weight: 1084.32 g/mol
• Exact Mass: 1083.49
• IUPAC Name: methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5C[C@@H](C)O[C@@H](C)C5)C4)ccc32)C1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C60H70FN7O9S/c1-31-19-39(20-32(2)75-31)54(64-59(71)73-5)56(69)66-17-7-9-47(66)44-25-41(29-62-44)36-13-14-46-38(23-36)27-49-53-43(61)24-37(28-50(53)77-58(68(46)49)52-16-15-51(78-52)35-11-12-35)42-26-45(63-30-42)48-10-8-18-67(48)57(70)55(65-60(72)74-6)40-21-33(3)76-34(4)22-40/h13-16,23-24,27-35,39-40,47-48,54-55,58H,7-12,17-22,25-26H2,1-6H3,(H,64,71)(H,65,72)/t31-,32+,33-,34+,39?,40?,47-,48-,54?,55?,58?/m0/s1
• InChIKey: KFODMGRJTMQINV-CPVJCYNFSA-N
• XLogP: 10.54
• TPSA: 174.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.32
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate (CID 158798719) is methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3cc3cc(C4=CN=C([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5C[C@@H](C)O[C@@H](C)C5)C4)ccc32)C1)C1C[C@@H](C)O[C@@H](C)C1.

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

The InChIKey is KFODMGRJTMQINV-CPVJCYNFSA-N. The full InChI is InChI=1S/C60H70FN7O9S/c1-31-19-39(20-32(2)75-31)54(64-59(71)73-5)56(69)66-17-7-9-47(66)44-25-41(29-62-44)36-13-14-46-38(23-36)27-49-53-43(61)24-37(28-50(53)77-58(68(46)49)52-16-15-51(78-52)35-11-12-35)42-26-45(63-30-42)48-10-8-18-67(48)57(70)55(65-60(72)74-6)40-21-33(3)76-34(4)22-40/h13-16,23-24,27-35,39-40,47-48,54-55,58H,7-12,17-22,25-26H2,1-6H3,(H,64,71)(H,65,72)/t31-,32+,33-,34+,39?,40?,47-,48-,54?,55?,58?/m0/s1.

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

methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate has a molecular weight of 1084.32 g/mol, XLogP of 10.54, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 158798719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).