methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate

C51H55N9O9 — CID 155546527

IUPACmethyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate
SMILESCOC(=O)NC1(C(=O)N2CCC[C@H]2c2ncc(-c3ccc4c(c3)O[C@@H](c3ccccc3)n3c-4cc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(NC(=O)OC)CCOCC6)[nH]5)ccc43)[nH]2)CCOCC1
InChIInChI=1S/C51H55N9O9/c1-65-48(63)56-50(16-22-67-23-17-50)46(61)58-20-6-10-39(58)43-52-29-36(54-43)32-13-15-38-34(26-32)27-41-35-14-12-33(28-42(35)69-45(60(38)41)31-8-4-3-5-9-31)37-30-53-44(55-37)40-11-7-21-59(40)47(62)51(57-49(64)66-2)18-24-68-25-19-51/h3-5,8-9,12-15,26-30,39-40,45H,6-7,10-11,16-25H2,1-2H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39-,40-,45-/m0/s1
InChIKeyYOTOORUVJYXFPQ-IAWMPOBQSA-N
MW938.05 g/mol
LogP7.17
Rot. Bonds9

About methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate

methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate (PubChem CID 155546527) has the molecular formula C51H55N9O9 and a molecular weight of 938.05 g/mol. Its IUPAC name is methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate
PubChem CID155546527
Molecular FormulaC51H55N9O9
Molecular Weight938.05 g/mol
Exact Mass937.41
IUPAC Namemethyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate
SMILESCOC(=O)NC1(C(=O)N2CCC[C@H]2c2ncc(-c3ccc4c(c3)O[C@@H](c3ccccc3)n3c-4cc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(NC(=O)OC)CCOCC6)[nH]5)ccc43)[nH]2)CCOCC1
InChIInChI=1S/C51H55N9O9/c1-65-48(63)56-50(16-22-67-23-17-50)46(61)58-20-6-10-39(58)43-52-29-36(54-43)32-13-15-38-34(26-32)27-41-35-14-12-33(28-42(35)69-45(60(38)41)31-8-4-3-5-9-31)37-30-53-44(55-37)40-11-7-21-59(40)47(62)51(57-49(64)66-2)18-24-68-25-19-51/h3-5,8-9,12-15,26-30,39-40,45H,6-7,10-11,16-25H2,1-2H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39-,40-,45-/m0/s1
InChIKeyYOTOORUVJYXFPQ-IAWMPOBQSA-N
XLogP7.17
TPSA207.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.05
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate?
The IUPAC name of methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate (CID 155546527) is methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate.
What is the SMILES notation for methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate?
The canonical SMILES for methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate is COC(=O)NC1(C(=O)N2CCC[C@H]2c2ncc(-c3ccc4c(c3)O[C@@H](c3ccccc3)n3c-4cc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(NC(=O)OC)CCOCC6)[nH]5)ccc43)[nH]2)CCOCC1.
What is the InChIKey of methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate?
The InChIKey is YOTOORUVJYXFPQ-IAWMPOBQSA-N. The full InChI is InChI=1S/C51H55N9O9/c1-65-48(63)56-50(16-22-67-23-17-50)46(61)58-20-6-10-39(58)43-52-29-36(54-43)32-13-15-38-34(26-32)27-41-35-14-12-33(28-42(35)69-45(60(38)41)31-8-4-3-5-9-31)37-30-53-44(55-37)40-11-7-21-59(40)47(62)51(57-49(64)66-2)18-24-68-25-19-51/h3-5,8-9,12-15,26-30,39-40,45H,6-7,10-11,16-25H2,1-2H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t39-,40-,45-/m0/s1.
What are the key properties of methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate?
methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate has a molecular weight of 938.05 g/mol, XLogP of 7.17, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[4-(methoxycarbonylamino)oxane-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxan-4-yl]carbamate is sourced from PubChem (CID 155546527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).