methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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

C53H55F2N9O8S — CID 122527632

IUPACmethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)C(C)C
InChIInChI=1S/C53H55F2N9O8S/c1-27(2)45(60-52(67)69-3)49(65)62-25-33(54)21-40(62)47-57-24-37(59-47)30-9-11-35-39-18-32-17-29(10-12-38(32)64(39)51(72-42(35)19-30)44-20-31-7-5-6-8-43(31)73-44)36-23-56-48(58-36)41-22-34(55)26-63(41)50(66)46(61-53(68)70-4)28-13-15-71-16-14-28/h5-12,17-20,23-24,27-28,33-34,40-41,45-46,51H,13-16,21-22,25-26H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t33-,34-,40+,41+,45+,46+,51?/m1/s1
InChIKeyKGKZUAYKWHTIGZ-QVAFTNDQSA-N
MW1016.14 g/mol
LogP9.00
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)-3-methylbutanoyl]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)-3-methylbutanoyl]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 122527632) has the molecular formula C53H55F2N9O8S and a molecular weight of 1016.14 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)-3-methylbutanoyl]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)-3-methylbutanoyl]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 CID122527632
Molecular FormulaC53H55F2N9O8S
Molecular Weight1016.14 g/mol
Exact Mass1015.39
IUPAC Namemethyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)C(C)C
InChIInChI=1S/C53H55F2N9O8S/c1-27(2)45(60-52(67)69-3)49(65)62-25-33(54)21-40(62)47-57-24-37(59-47)30-9-11-35-39-18-32-17-29(10-12-38(32)64(39)51(72-42(35)19-30)44-20-31-7-5-6-8-43(31)73-44)36-23-56-48(58-36)41-22-34(55)26-63(41)50(66)46(61-53(68)70-4)28-13-15-71-16-14-28/h5-12,17-20,23-24,27-28,33-34,40-41,45-46,51H,13-16,21-22,25-26H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t33-,34-,40+,41+,45+,46+,51?/m1/s1
InChIKeyKGKZUAYKWHTIGZ-QVAFTNDQSA-N
XLogP9.00
TPSA198.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.14
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)-3-methylbutanoyl]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)-3-methylbutanoyl]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 122527632) is methyl N-[(1S)-2-[(2S,4R)-2-[5-[6-(1-benzothiophen-2-yl)-3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)-3-methylbutanoyl]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)-3-methylbutanoyl]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)C(C)C.
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)-3-methylbutanoyl]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 KGKZUAYKWHTIGZ-QVAFTNDQSA-N. The full InChI is InChI=1S/C53H55F2N9O8S/c1-27(2)45(60-52(67)69-3)49(65)62-25-33(54)21-40(62)47-57-24-37(59-47)30-9-11-35-39-18-32-17-29(10-12-38(32)64(39)51(72-42(35)19-30)44-20-31-7-5-6-8-43(31)73-44)36-23-56-48(58-36)41-22-34(55)26-63(41)50(66)46(61-53(68)70-4)28-13-15-71-16-14-28/h5-12,17-20,23-24,27-28,33-34,40-41,45-46,51H,13-16,21-22,25-26H2,1-4H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t33-,34-,40+,41+,45+,46+,51?/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)-3-methylbutanoyl]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)-3-methylbutanoyl]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 1016.14 g/mol, XLogP of 9.00, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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)-3-methylbutanoyl]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 122527632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).