(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol

C36H43FN8O2 — CID 66837399

IUPAC(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol
SMILESCCC1Oc2cc(-c3cnc([C@@H]4CC(F)CN4C(O)[C@@H](N)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n21
InChIInChI=1S/C36H43FN8O2/c1-4-32-45-28-10-8-20(26-16-40-34(42-26)25-6-5-11-39-25)12-22(28)13-29(45)24-9-7-21(14-31(24)47-32)27-17-41-35(43-27)30-15-23(37)18-44(30)36(46)33(38)19(2)3/h7-10,12-14,16-17,19,23,25,30,32-33,36,39,46H,4-6,11,15,18,38H2,1-3H3,(H,40,42)(H,41,43)/t23?,25-,30-,32?,33-,36?/m0/s1
InChIKeyHINQYDMRFAGHGX-BLEHJCODSA-N
MW638.79 g/mol
LogP6.20
Rot. Bonds8

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

(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol (PubChem CID 66837399) has the molecular formula C36H43FN8O2 and a molecular weight of 638.79 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol
PubChem CID66837399
Molecular FormulaC36H43FN8O2
Molecular Weight638.79 g/mol
Exact Mass638.35
IUPAC Name(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol
SMILESCCC1Oc2cc(-c3cnc([C@@H]4CC(F)CN4C(O)[C@@H](N)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n21
InChIInChI=1S/C36H43FN8O2/c1-4-32-45-28-10-8-20(26-16-40-34(42-26)25-6-5-11-39-25)12-22(28)13-29(45)24-9-7-21(14-31(24)47-32)27-17-41-35(43-27)30-15-23(37)18-44(30)36(46)33(38)19(2)3/h7-10,12-14,16-17,19,23,25,30,32-33,36,39,46H,4-6,11,15,18,38H2,1-3H3,(H,40,42)(H,41,43)/t23?,25-,30-,32?,33-,36?/m0/s1
InChIKeyHINQYDMRFAGHGX-BLEHJCODSA-N
XLogP6.20
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol (CID 66837399) is (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol is CCC1Oc2cc(-c3cnc([C@@H]4CC(F)CN4C(O)[C@@H](N)C(C)C)[nH]3)ccc2-c2cc3cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc3n21.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol?
The InChIKey is HINQYDMRFAGHGX-BLEHJCODSA-N. The full InChI is InChI=1S/C36H43FN8O2/c1-4-32-45-28-10-8-20(26-16-40-34(42-26)25-6-5-11-39-25)12-22(28)13-29(45)24-9-7-21(14-31(24)47-32)27-17-41-35(43-27)30-15-23(37)18-44(30)36(46)33(38)19(2)3/h7-10,12-14,16-17,19,23,25,30,32-33,36,39,46H,4-6,11,15,18,38H2,1-3H3,(H,40,42)(H,41,43)/t23?,25-,30-,32?,33-,36?/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol?
(2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol has a molecular weight of 638.79 g/mol, XLogP of 6.20, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[5-[6-ethyl-10-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 66837399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).