methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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

C48H56FN9O6 — CID 66837448

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(OCF)c3)Oc3cc(-c4cnc([C@@H]5CCCN5C(O)[C@@H](N)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C48H56FN9O6/c1-26(2)41(50)45(59)56-17-7-11-37(56)43-52-24-35(54-43)29-13-15-33-39-21-31-19-28(14-16-36(31)58(39)47(64-40(33)22-29)30-9-6-10-32(20-30)63-25-49)34-23-51-44(53-34)38-12-8-18-57(38)46(60)42(27(3)4)55-48(61)62-5/h6,9-10,13-16,19-24,26-27,37-38,41-42,45,47,59H,7-8,11-12,17-18,25,50H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)/t37-,38-,41-,42-,45?,47?/m0/s1
InChIKeyATGGHUNFWIEDCJ-AQNIDOHCSA-N
MW874.03 g/mol
LogP7.82
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 (PubChem CID 66837448) has the molecular formula C48H56FN9O6 and a molecular weight of 874.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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
PubChem CID66837448
Molecular FormulaC48H56FN9O6
Molecular Weight874.03 g/mol
Exact Mass873.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(OCF)c3)Oc3cc(-c4cnc([C@@H]5CCCN5C(O)[C@@H](N)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C
InChIInChI=1S/C48H56FN9O6/c1-26(2)41(50)45(59)56-17-7-11-37(56)43-52-24-35(54-43)29-13-15-33-39-21-31-19-28(14-16-36(31)58(39)47(64-40(33)22-29)30-9-6-10-32(20-30)63-25-49)34-23-51-44(53-34)38-12-8-18-57(38)46(60)42(27(3)4)55-48(61)62-5/h6,9-10,13-16,19-24,26-27,37-38,41-42,45,47,59H,7-8,11-12,17-18,25,50H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)/t37-,38-,41-,42-,45?,47?/m0/s1
InChIKeyATGGHUNFWIEDCJ-AQNIDOHCSA-N
XLogP7.82
TPSA188.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.03
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 66837448) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cccc(OCF)c3)Oc3cc(-c4cnc([C@@H]5CCCN5C(O)[C@@H](N)C(C)C)[nH]4)ccc3-2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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?
The InChIKey is ATGGHUNFWIEDCJ-AQNIDOHCSA-N. The full InChI is InChI=1S/C48H56FN9O6/c1-26(2)41(50)45(59)56-17-7-11-37(56)43-52-24-35(54-43)29-13-15-33-39-21-31-19-28(14-16-36(31)58(39)47(64-40(33)22-29)30-9-6-10-32(20-30)63-25-49)34-23-51-44(53-34)38-12-8-18-57(38)46(60)42(27(3)4)55-48(61)62-5/h6,9-10,13-16,19-24,26-27,37-38,41-42,45,47,59H,7-8,11-12,17-18,25,50H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)/t37-,38-,41-,42-,45?,47?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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?
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 has a molecular weight of 874.03 g/mol, XLogP of 7.82, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-1-hydroxy-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(fluoromethoxy)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 is sourced from PubChem (CID 66837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).