(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C46H51F2N9O4 — CID 66837379

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OCF)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C46H51F2N9O4/c1-24(2)40(49)44(58)55-14-6-10-35(55)42-51-21-32(53-42)26-12-13-34-29(16-26)19-37-39-31(48)18-28(20-38(39)61-46(57(34)37)27-8-5-9-30(17-27)60-23-47)33-22-52-43(54-33)36-11-7-15-56(36)45(59)41(50)25(3)4/h5,8-9,12-13,16-22,24-25,35-36,40-41,46H,6-7,10-11,14-15,23,49-50H2,1-4H3,(H,51,53)(H,52,54)/t35-,36-,40-,41-,46?/m0/s1
InChIKeyBKEVFVYGQSRQCL-LHGMSFRXSA-N
MW831.97 g/mol
LogP7.77
Rot. Bonds11

About (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 66837379) has the molecular formula C46H51F2N9O4 and a molecular weight of 831.97 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID66837379
Molecular FormulaC46H51F2N9O4
Molecular Weight831.97 g/mol
Exact Mass831.40
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OCF)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C46H51F2N9O4/c1-24(2)40(49)44(58)55-14-6-10-35(55)42-51-21-32(53-42)26-12-13-34-29(16-26)19-37-39-31(48)18-28(20-38(39)61-46(57(34)37)27-8-5-9-30(17-27)60-23-47)33-22-52-43(54-33)36-11-7-15-56(36)45(59)41(50)25(3)4/h5,8-9,12-13,16-22,24-25,35-36,40-41,46H,6-7,10-11,14-15,23,49-50H2,1-4H3,(H,51,53)(H,52,54)/t35-,36-,40-,41-,46?/m0/s1
InChIKeyBKEVFVYGQSRQCL-LHGMSFRXSA-N
XLogP7.77
TPSA173.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.97
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 66837379) is (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cccc(OCF)c2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is BKEVFVYGQSRQCL-LHGMSFRXSA-N. The full InChI is InChI=1S/C46H51F2N9O4/c1-24(2)40(49)44(58)55-14-6-10-35(55)42-51-21-32(53-42)26-12-13-34-29(16-26)19-37-39-31(48)18-28(20-38(39)61-46(57(34)37)27-8-5-9-30(17-27)60-23-47)33-22-52-43(54-33)36-11-7-15-56(36)45(59)41(50)25(3)4/h5,8-9,12-13,16-22,24-25,35-36,40-41,46H,6-7,10-11,14-15,23,49-50H2,1-4H3,(H,51,53)(H,52,54)/t35-,36-,40-,41-,46?/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 831.97 g/mol, XLogP of 7.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6-[3-(fluoromethoxy)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66837379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).