(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one

C39H41FN8O2S — CID 171462308

IUPAC(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one
SMILESC[C@@H]1[C@H](N)CCCN1C(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc4nc3n1CCCCCc1nc3ccsc3cc1C(=O)N[C@@H]4C)n2C1CC1
InChIInChI=1S/C39H41FN8O2S/c1-21-29-12-9-23-19-33(47(36(23)44-29)14-5-3-4-8-30-26(38(49)42-21)20-34-31(43-30)13-16-51-34)37-45-32-18-24(17-27(40)35(32)48(37)25-10-11-25)39(50)46-15-6-7-28(41)22(46)2/h9,12-13,16-22,25,28H,3-8,10-11,14-15,41H2,1-2H3,(H,42,49)/t21-,22-,28-/m1/s1
InChIKeyXXWKQQADEORQKB-DQCZWYHMSA-N
MW704.88 g/mol
LogP7.31
Rot. Bonds3

About (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one

(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one (PubChem CID 171462308) has the molecular formula C39H41FN8O2S and a molecular weight of 704.88 g/mol. Its IUPAC name is (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one.

Molecular Properties

Compound Name(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one
PubChem CID171462308
Molecular FormulaC39H41FN8O2S
Molecular Weight704.88 g/mol
Exact Mass704.31
IUPAC Name(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one
SMILESC[C@@H]1[C@H](N)CCCN1C(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc4nc3n1CCCCCc1nc3ccsc3cc1C(=O)N[C@@H]4C)n2C1CC1
InChIInChI=1S/C39H41FN8O2S/c1-21-29-12-9-23-19-33(47(36(23)44-29)14-5-3-4-8-30-26(38(49)42-21)20-34-31(43-30)13-16-51-34)37-45-32-18-24(17-27(40)35(32)48(37)25-10-11-25)39(50)46-15-6-7-28(41)22(46)2/h9,12-13,16-22,25,28H,3-8,10-11,14-15,41H2,1-2H3,(H,42,49)/t21-,22-,28-/m1/s1
InChIKeyXXWKQQADEORQKB-DQCZWYHMSA-N
XLogP7.31
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one?
The IUPAC name of (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one (CID 171462308) is (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one.
What is the SMILES notation for (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one?
The canonical SMILES for (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one is C[C@@H]1[C@H](N)CCCN1C(=O)c1cc(F)c2c(c1)nc(-c1cc3ccc4nc3n1CCCCCc1nc3ccsc3cc1C(=O)N[C@@H]4C)n2C1CC1.
What is the InChIKey of (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one?
The InChIKey is XXWKQQADEORQKB-DQCZWYHMSA-N. The full InChI is InChI=1S/C39H41FN8O2S/c1-21-29-12-9-23-19-33(47(36(23)44-29)14-5-3-4-8-30-26(38(49)42-21)20-34-31(43-30)13-16-51-34)37-45-32-18-24(17-27(40)35(32)48(37)25-10-11-25)39(50)46-15-6-7-28(41)22(46)2/h9,12-13,16-22,25,28H,3-8,10-11,14-15,41H2,1-2H3,(H,42,49)/t21-,22-,28-/m1/s1.
What are the key properties of (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one?
(2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one has a molecular weight of 704.88 g/mol, XLogP of 7.31, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-20-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-2-methyl-8-thia-3,12,19,25-tetrazapentacyclo[17.5.2.05,13.07,11.022,26]hexacosa-1(25),5,7(11),9,12,20,22(26),23-octaen-4-one is sourced from PubChem (CID 171462308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).