methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C56H60FN9O7 — CID 130400888

IUPACmethyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(F)cc2)n2c-3cc3cc(-c4ccc(-c5cnc([C@H]6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C56H60FN9O7/c1-31(2)49(62-55(69)71-5)53(68)64-25-9-12-46(64)51-59-30-44(61-51)37-19-23-42-47-27-38-26-36(20-24-45(38)65(47)54(73-48(42)28-37)35-17-21-39(57)22-18-35)33-13-15-34(16-14-33)43-29-58-50(60-43)40-10-7-8-11-41(40)52(67)66(32(3)4)63-56(70)72-6/h13-24,26-32,40-41,46,49,54H,7-12,25H2,1-6H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t40-,41+,46-,49-,54?/m0/s1
InChIKeyARXGZBMBWZPSEN-JAEUYCRVSA-N
MW990.15 g/mol
LogP10.66
Rot. Bonds11

About methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130400888) has the molecular formula C56H60FN9O7 and a molecular weight of 990.15 g/mol. Its IUPAC name is methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
PubChem CID130400888
Molecular FormulaC56H60FN9O7
Molecular Weight990.15 g/mol
Exact Mass989.46
IUPAC Namemethyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(F)cc2)n2c-3cc3cc(-c4ccc(-c5cnc([C@H]6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C56H60FN9O7/c1-31(2)49(62-55(69)71-5)53(68)64-25-9-12-46(64)51-59-30-44(61-51)37-19-23-42-47-27-38-26-36(20-24-45(38)65(47)54(73-48(42)28-37)35-17-21-39(57)22-18-35)33-13-15-34(16-14-33)43-29-58-50(60-43)40-10-7-8-11-41(40)52(67)66(32(3)4)63-56(70)72-6/h13-24,26-32,40-41,46,49,54H,7-12,25H2,1-6H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t40-,41+,46-,49-,54?/m0/s1
InChIKeyARXGZBMBWZPSEN-JAEUYCRVSA-N
XLogP10.66
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.15
LogP ≤ 510.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(3-phenylphenyl)phenyl]-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 127049234
methyl N-[[(1R)-2-[4-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 158056793
methyl N-[1-[(2S)-2-[5-[3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(3-phenylphenyl)-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 88577984
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-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 122523228
methyl N-[(2S)-1-[(2S)-2-[5-[6-cyclopentyl-3-[2-[(2S)-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57331100
methyl N-[[(1S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 144903667
methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
CID 130401155
methyl N-[1-[2-[[5-[10-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123655570
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[5-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-6-phenyl-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 168830190
methyl N-[(2S)-1-[(2S)-2-[5-[6-ethyl-3-[2-[(2S)-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56952147
methyl N-[1-[2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[1-[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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 172874587
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 76955728

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The IUPAC name of methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130400888) is methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.
What is the SMILES notation for methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The canonical SMILES for methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccc(F)cc2)n2c-3cc3cc(-c4ccc(-c5cnc([C@H]6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
The InChIKey is ARXGZBMBWZPSEN-JAEUYCRVSA-N. The full InChI is InChI=1S/C56H60FN9O7/c1-31(2)49(62-55(69)71-5)53(68)64-25-9-12-46(64)51-59-30-44(61-51)37-19-23-42-47-27-38-26-36(20-24-45(38)65(47)54(73-48(42)28-37)35-17-21-39(57)22-18-35)33-13-15-34(16-14-33)43-29-58-50(60-43)40-10-7-8-11-41(40)52(67)66(32(3)4)63-56(70)72-6/h13-24,26-32,40-41,46,49,54H,7-12,25H2,1-6H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t40-,41+,46-,49-,54?/m0/s1.
What are the key properties of methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?
methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 990.15 g/mol, XLogP of 10.66, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(1R,2S)-2-[5-[4-[6-(4-fluorophenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130400888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).