methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H55FN10O8S — CID 126513076

IUPACmethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(C)o4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C51H55FN10O8S/c1-25(2)42(58-50(65)67-6)47(63)60-16-8-10-35(60)44-53-22-32(56-44)28-13-14-34-30(18-28)20-37-41-31(52)19-29(21-39(41)70-49(62(34)37)40-24-55-46(71-40)38-15-12-27(5)69-38)33-23-54-45(57-33)36-11-9-17-61(36)48(64)43(26(3)4)59-51(66)68-7/h12-15,18-26,35-36,42-43,49H,8-11,16-17H2,1-7H3,(H,53,56)(H,54,57)(H,58,65)(H,59,66)/t35-,36-,42?,43?,49?/m0/s1
InChIKeyHUNPLDBUTJWZOV-GIZWKRGNSA-N
MW987.13 g/mol
LogP9.28
Rot. Bonds12

About methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126513076) has the molecular formula C51H55FN10O8S and a molecular weight of 987.13 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID126513076
Molecular FormulaC51H55FN10O8S
Molecular Weight987.13 g/mol
Exact Mass986.39
IUPAC Namemethyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(C)o4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C51H55FN10O8S/c1-25(2)42(58-50(65)67-6)47(63)60-16-8-10-35(60)44-53-22-32(56-44)28-13-14-34-30(18-28)20-37-41-31(52)19-29(21-39(41)70-49(62(34)37)40-24-55-46(71-40)38-15-12-27(5)69-38)33-23-54-45(57-33)36-11-9-17-61(36)48(64)43(26(3)4)59-51(66)68-7/h12-15,18-26,35-36,42-43,49H,8-11,16-17H2,1-7H3,(H,53,56)(H,54,57)(H,58,65)(H,59,66)/t35-,36-,42?,43?,49?/m0/s1
InChIKeyHUNPLDBUTJWZOV-GIZWKRGNSA-N
XLogP9.28
TPSA214.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.13
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126513076) is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(-c4ccc(C)o4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HUNPLDBUTJWZOV-GIZWKRGNSA-N. The full InChI is InChI=1S/C51H55FN10O8S/c1-25(2)42(58-50(65)67-6)47(63)60-16-8-10-35(60)44-53-22-32(56-44)28-13-14-34-30(18-28)20-37-41-31(52)19-29(21-39(41)70-49(62(34)37)40-24-55-46(71-40)38-15-12-27(5)69-38)33-23-54-45(57-33)36-11-9-17-61(36)48(64)43(26(3)4)59-51(66)68-7/h12-15,18-26,35-36,42-43,49H,8-11,16-17H2,1-7H3,(H,53,56)(H,54,57)(H,58,65)(H,59,66)/t35-,36-,42?,43?,49?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 987.13 g/mol, XLogP of 9.28, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126513076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).