methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C51H54F4N10O8S — CID 126513121

IUPACmethyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2nc(C(F)(F)F)cs2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5C=C(C)O[C@@H](C)C5)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C51H54F4N10O8S/c1-24(2)41(61-49(68)70-5)46(66)63-13-7-9-35(63)44-57-22-33(59-44)28-18-31(52)40-37-19-29-17-27(11-12-34(29)65(37)48(73-38(40)20-28)45-60-39(23-74-45)51(53,54)55)32-21-56-43(58-32)36-10-8-14-64(36)47(67)42(62-50(69)71-6)30-15-25(3)72-26(4)16-30/h11-12,15,17-24,26,30,35-36,41-42,48H,7-10,13-14,16H2,1-6H3,(H,56,58)(H,57,59)(H,61,68)(H,62,69)/t26-,30?,35-,36-,41?,42?,48?/m0/s1
InChIKeyBXAWUMAJVZWHGZ-KUIYBGMRSA-N
MW1043.11 g/mol
LogP9.40
Rot. Bonds11

About methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 126513121) has the molecular formula C51H54F4N10O8S and a molecular weight of 1043.11 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID126513121
Molecular FormulaC51H54F4N10O8S
Molecular Weight1043.11 g/mol
Exact Mass1042.38
IUPAC Namemethyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2nc(C(F)(F)F)cs2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5C=C(C)O[C@@H](C)C5)[nH]4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C51H54F4N10O8S/c1-24(2)41(61-49(68)70-5)46(66)63-13-7-9-35(63)44-57-22-33(59-44)28-18-31(52)40-37-19-29-17-27(11-12-34(29)65(37)48(73-38(40)20-28)45-60-39(23-74-45)51(53,54)55)32-21-56-43(58-32)36-10-8-14-64(36)47(67)42(62-50(69)71-6)30-15-25(3)72-26(4)16-30/h11-12,15,17-24,26,30,35-36,41-42,48H,7-10,13-14,16H2,1-6H3,(H,56,58)(H,57,59)(H,61,68)(H,62,69)/t26-,30?,35-,36-,41?,42?,48?/m0/s1
InChIKeyBXAWUMAJVZWHGZ-KUIYBGMRSA-N
XLogP9.40
TPSA210.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.11
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 126513121) is methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2nc(C(F)(F)F)cs2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C5C=C(C)O[C@@H](C)C5)[nH]4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BXAWUMAJVZWHGZ-KUIYBGMRSA-N. The full InChI is InChI=1S/C51H54F4N10O8S/c1-24(2)41(61-49(68)70-5)46(66)63-13-7-9-35(63)44-57-22-33(59-44)28-18-31(52)40-37-19-29-17-27(11-12-34(29)65(37)48(73-38(40)20-28)45-60-39(23-74-45)51(53,54)55)32-21-56-43(58-32)36-10-8-14-64(36)47(67)42(62-50(69)71-6)30-15-25(3)72-26(4)16-30/h11-12,15,17-24,26,30,35-36,41-42,48H,7-10,13-14,16H2,1-6H3,(H,56,58)(H,57,59)(H,61,68)(H,62,69)/t26-,30?,35-,36-,41?,42?,48?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1043.11 g/mol, XLogP of 9.40, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-2,6-dimethyl-3,4-dihydro-2H-pyran-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126513121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).