[(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

C54H60N12O5 — CID 129230858

About [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone

[(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230858) has the molecular formula C54H60N12O5 and a molecular weight of 957.15 g/mol. Its IUPAC name is [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230858
• Molecular Formula: C54H60N12O5
• Molecular Weight: 957.15 g/mol
• Exact Mass: 956.48
• IUPAC Name: [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](Nc6cnc7c(c6)cc(-c6nc8cc(C(=O)N9C[C@@H]%10NCCO[C@@H]%10C9)cc(OC)c8n6C)n7CC6CC6)CC[C@@H]5C)ccc4n3C)n(CC3CC3)c2n1
• InChI: InChI=1S/C54H60N12O5/c1-30-6-13-37(27-64(30)54(68)34-11-14-42-39(19-34)58-51(61(42)2)43-21-33-12-15-47(70-5)60-50(33)66(43)26-32-9-10-32)57-38-18-35-22-44(65(25-31-7-8-31)49(35)56-24-38)52-59-40-20-36(23-45(69-4)48(40)62(52)3)53(67)63-28-41-46(29-63)71-17-16-55-41/h11-12,14-15,18-24,30-32,37,41,46,55,57H,6-10,13,16-17,25-29H2,1-5H3/t30-,37+,41-,46+/m0/s1
• InChIKey: HUHRJLLVDVTZRB-MDWCKWCPSA-N
• XLogP: 7.25
• TPSA: 163.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.15
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 129230858) is [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H](Nc6cnc7c(c6)cc(-c6nc8cc(C(=O)N9C[C@@H]%10NCCO[C@@H]%10C9)cc(OC)c8n6C)n7CC6CC6)CC[C@@H]5C)ccc4n3C)n(CC3CC3)c2n1.

What is the InChIKey of [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is HUHRJLLVDVTZRB-MDWCKWCPSA-N. The full InChI is InChI=1S/C54H60N12O5/c1-30-6-13-37(27-64(30)54(68)34-11-14-42-39(19-34)58-51(61(42)2)43-21-33-12-15-47(70-5)60-50(33)66(43)26-32-9-10-32)57-38-18-35-22-44(65(25-31-7-8-31)49(35)56-24-38)52-59-40-20-36(23-45(69-4)48(40)62(52)3)53(67)63-28-41-46(29-63)71-17-16-55-41/h11-12,14-15,18-24,30-32,37,41,46,55,57H,6-10,13,16-17,25-29H2,1-5H3/t30-,37+,41-,46+/m0/s1.

What are the key properties of [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone?

[(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 957.15 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[[2-[5-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).