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

C55H57F2N9O9S — CID 87174433

IUPACmethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1
InChIInChI=1S/C55H57F2N9O9S/c1-71-54(69)62-47(29-11-15-73-16-12-29)51(67)64-27-35(56)23-42(64)49-58-25-38(60-49)31-8-10-40-34(19-31)20-41-37-9-7-32(21-44(37)75-53(66(40)41)46-22-33-5-3-4-6-45(33)76-46)39-26-59-50(61-39)43-24-36(57)28-65(43)52(68)48(63-55(70)72-2)30-13-17-74-18-14-30/h3-10,19-22,25-26,29-30,35-36,42-43,47-48,53H,11-18,23-24,27-28H2,1-2H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t35-,36-,42+,43+,47+,48+,53?/m1/s1
InChIKeyWOEYYBKFNPKCRA-LBIJYANESA-N
MW1058.18 g/mol
LogP8.77
Rot. Bonds11

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

methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 87174433) has the molecular formula C55H57F2N9O9S and a molecular weight of 1058.18 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID87174433
Molecular FormulaC55H57F2N9O9S
Molecular Weight1058.18 g/mol
Exact Mass1057.40
IUPAC Namemethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1
InChIInChI=1S/C55H57F2N9O9S/c1-71-54(69)62-47(29-11-15-73-16-12-29)51(67)64-27-35(56)23-42(64)49-58-25-38(60-49)31-8-10-40-34(19-31)20-41-37-9-7-32(21-44(37)75-53(66(40)41)46-22-33-5-3-4-6-45(33)76-46)39-26-59-50(61-39)43-24-36(57)28-65(43)52(68)48(63-55(70)72-2)30-13-17-74-18-14-30/h3-10,19-22,25-26,29-30,35-36,42-43,47-48,53H,11-18,23-24,27-28H2,1-2H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t35-,36-,42+,43+,47+,48+,53?/m1/s1
InChIKeyWOEYYBKFNPKCRA-LBIJYANESA-N
XLogP8.77
TPSA207.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.18
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 87174433) is methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(c2)OC(c2cc4ccccc4s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc32)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is WOEYYBKFNPKCRA-LBIJYANESA-N. The full InChI is InChI=1S/C55H57F2N9O9S/c1-71-54(69)62-47(29-11-15-73-16-12-29)51(67)64-27-35(56)23-42(64)49-58-25-38(60-49)31-8-10-40-34(19-31)20-41-37-9-7-32(21-44(37)75-53(66(40)41)46-22-33-5-3-4-6-45(33)76-46)39-26-59-50(61-39)43-24-36(57)28-65(43)52(68)48(63-55(70)72-2)30-13-17-74-18-14-30/h3-10,19-22,25-26,29-30,35-36,42-43,47-48,53H,11-18,23-24,27-28H2,1-2H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t35-,36-,42+,43+,47+,48+,53?/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1058.18 g/mol, XLogP of 8.77, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 87174433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).