(2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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

C38H42N8O4S — CID 171462111

About (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 171462111) has the molecular formula C38H42N8O4S and a molecular weight of 706.87 g/mol. Its IUPAC name is (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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: 171462111
• Molecular Formula: C38H42N8O4S
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.30
• IUPAC Name: (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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
• SMILES: COc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCc3nc4ccsc4cc3C(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C38H42N8O4S/c1-21-26-10-9-22-17-30(46(35(22)42-26)13-7-5-6-8-27-24(37(47)40-21)19-33-28(41-27)12-15-51-33)36-43-29-16-23(18-32(50-4)34(29)44(36)2)38(48)45-14-11-31(49-3)25(39)20-45/h9-10,12,15-19,21,25,31H,5-8,11,13-14,20,39H2,1-4H3,(H,40,47)/t21-,25+,31-/m1/s1
• InChIKey: ZANGOQICFZSIAT-HDZOOMBCSA-N
• XLogP: 5.61
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 171462111) is (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 COc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCc3nc4ccsc4cc3C(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 ZANGOQICFZSIAT-HDZOOMBCSA-N. The full InChI is InChI=1S/C38H42N8O4S/c1-21-26-10-9-22-17-30(46(35(22)42-26)13-7-5-6-8-27-24(37(47)40-21)19-33-28(41-27)12-15-51-33)36-43-29-16-23(18-32(50-4)34(29)44(36)2)38(48)45-14-11-31(49-3)25(39)20-45/h9-10,12,15-19,21,25,31H,5-8,11,13-14,20,39H2,1-4H3,(H,40,47)/t21-,25+,31-/m1/s1.

What are the key properties of (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 706.87 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-20-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-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 171462111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).