(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

C39H46N8O4 — CID 171462614

About (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (PubChem CID 171462614) has the molecular formula C39H46N8O4 and a molecular weight of 690.85 g/mol. Its IUPAC name is (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.

Molecular Properties

• Compound Name: (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
• PubChem CID: 171462614
• Molecular Formula: C39H46N8O4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.36
• IUPAC Name: (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
• SMILES: COc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCc3ccnc(C4CC4)c3C(=O)N[C@@H]5C)n(C)c12
• InChI: InChI=1S/C39H46N8O4/c1-22-28-12-11-25-19-30(47(36(25)43-28)16-7-5-6-8-23-13-15-41-34(24-9-10-24)33(23)38(48)42-22)37-44-29-18-26(20-32(51-4)35(29)45(37)2)39(49)46-17-14-31(50-3)27(40)21-46/h11-13,15,18-20,22,24,27,31H,5-10,14,16-17,21,40H2,1-4H3,(H,42,48)/t22-,27+,31-/m1/s1
• InChIKey: JNHOJXANNXJGCJ-YETRJBRWSA-N
• XLogP: 5.28
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The IUPAC name of (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (CID 171462614) is (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.

What is the SMILES notation for (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The canonical SMILES for (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is COc1cc(C(=O)N2CC[C@@H](OC)[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCCCc3ccnc(C4CC4)c3C(=O)N[C@@H]5C)n(C)c12.

What is the InChIKey of (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The InChIKey is JNHOJXANNXJGCJ-YETRJBRWSA-N. The full InChI is InChI=1S/C39H46N8O4/c1-22-28-12-11-25-19-30(47(36(25)43-28)16-7-5-6-8-23-13-15-41-34(24-9-10-24)33(23)38(48)42-22)37-44-29-18-26(20-32(51-4)35(29)45(37)2)39(49)46-17-14-31(50-3)27(40)21-46/h11-13,15,18-20,22,24,27,31H,5-10,14,16-17,21,40H2,1-4H3,(H,42,48)/t22-,27+,31-/m1/s1.

What are the key properties of (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

(2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one has a molecular weight of 690.85 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-17-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-cyclopropyl-2-methyl-3,7,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is sourced from PubChem (CID 171462614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).