amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol

C40H53FN10O2 — CID 66837401

IUPACamino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol
SMILESCC(C)[C@H](N)CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(N)O)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C40H53FN10O2/c1-21(2)28(42)19-49-11-5-6-33(49)38-45-17-31(47-38)24-7-9-27-34-13-25-12-23(8-10-32(25)51(34)40(37(44)52)53-36(27)14-24)30-16-46-39(48-30)35-15-26(41)18-50(35)20-29(43)22(3)4/h7-10,12-14,16-17,21-22,26,28-29,33,35,37,40,52H,5-6,11,15,18-20,42-44H2,1-4H3,(H,45,47)(H,46,48)/t26-,28-,29-,33+,35+,37?,40?/m1/s1
InChIKeyQBTUESRIAFTEBX-CDDTXIJESA-N
MW724.93 g/mol
LogP5.45
Rot. Bonds11

About amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol

amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol (PubChem CID 66837401) has the molecular formula C40H53FN10O2 and a molecular weight of 724.93 g/mol. Its IUPAC name is amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol.

Molecular Properties

Compound Nameamino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol
PubChem CID66837401
Molecular FormulaC40H53FN10O2
Molecular Weight724.93 g/mol
Exact Mass724.43
IUPAC Nameamino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol
SMILESCC(C)[C@H](N)CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(N)O)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1
InChIInChI=1S/C40H53FN10O2/c1-21(2)28(42)19-49-11-5-6-33(49)38-45-17-31(47-38)24-7-9-27-34-13-25-12-23(8-10-32(25)51(34)40(37(44)52)53-36(27)14-24)30-16-46-39(48-30)35-15-26(41)18-50(35)20-29(43)22(3)4/h7-10,12-14,16-17,21-22,26,28-29,33,35,37,40,52H,5-6,11,15,18-20,42-44H2,1-4H3,(H,45,47)(H,46,48)/t26-,28-,29-,33+,35+,37?,40?/m1/s1
InChIKeyQBTUESRIAFTEBX-CDDTXIJESA-N
XLogP5.45
TPSA176.29 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol?
The IUPAC name of amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol (CID 66837401) is amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol.
What is the SMILES notation for amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol?
The canonical SMILES for amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol is CC(C)[C@H](N)CN1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C(N)O)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C[C@@H](N)C(C)C)[nH]4)ccc32)[nH]1.
What is the InChIKey of amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol?
The InChIKey is QBTUESRIAFTEBX-CDDTXIJESA-N. The full InChI is InChI=1S/C40H53FN10O2/c1-21(2)28(42)19-49-11-5-6-33(49)38-45-17-31(47-38)24-7-9-27-34-13-25-12-23(8-10-32(25)51(34)40(37(44)52)53-36(27)14-24)30-16-46-39(48-30)35-15-26(41)18-50(35)20-29(43)22(3)4/h7-10,12-14,16-17,21-22,26,28-29,33,35,37,40,52H,5-6,11,15,18-20,42-44H2,1-4H3,(H,45,47)(H,46,48)/t26-,28-,29-,33+,35+,37?,40?/m1/s1.
What are the key properties of amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol?
amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol has a molecular weight of 724.93 g/mol, XLogP of 5.45, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[10-[2-[(2S,4R)-1-[(2S)-2-amino-3-methylbutyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-amino-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]methanol is sourced from PubChem (CID 66837401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).