N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C61H73N5O8S2 — CID 143210622

About N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 143210622) has the molecular formula C61H73N5O8S2 and a molecular weight of 1068.42 g/mol. Its IUPAC name is N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 143210622
• Molecular Formula: C61H73N5O8S2
• Molecular Weight: 1068.42 g/mol
• Exact Mass: 1067.49
• IUPAC Name: N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(C(=O)N(Cc2cc3cc(CCCCC4(C)Oc5cc(C(=O)N(Cc6cc7ccccc7s6)C[C@@H]6CCCN6CC6[C@@H]7CC[C@H]6CNC7)cc(OC)c5O4)ccc3s2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C61H73N5O8S2/c1-60(2)71-52-29-43(27-50(69-4)56(52)73-60)58(67)65(33-45-14-10-22-63-45)35-48-26-42-24-38(17-20-55(42)76-48)12-8-9-21-61(3)72-53-30-44(28-51(70-5)57(53)74-61)59(68)66(36-47-25-39-13-6-7-16-54(39)75-47)34-46-15-11-23-64(46)37-49-40-18-19-41(49)32-62-31-40/h6-7,13,16-17,20,24-30,40-41,45-46,49,62-63H,8-12,14-15,18-19,21-23,31-37H2,1-5H3/t40-,41+,45-,46-,49?,61?/m0/s1
• InChIKey: JOSWMJNVOOINJA-XPAWXSANSA-N
• XLogP: 11.29
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.42
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 143210622) is N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2cc3cc(CCCCC4(C)Oc5cc(C(=O)N(Cc6cc7ccccc7s6)C[C@@H]6CCCN6CC6[C@@H]7CC[C@H]6CNC7)cc(OC)c5O4)ccc3s2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2.

What is the InChIKey of N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is JOSWMJNVOOINJA-XPAWXSANSA-N. The full InChI is InChI=1S/C61H73N5O8S2/c1-60(2)71-52-29-43(27-50(69-4)56(52)73-60)58(67)65(33-45-14-10-22-63-45)35-48-26-42-24-38(17-20-55(42)76-48)12-8-9-21-61(3)72-53-30-44(28-51(70-5)57(53)74-61)59(68)66(36-47-25-39-13-6-7-16-54(39)75-47)34-46-15-11-23-64(46)37-49-40-18-19-41(49)32-62-31-40/h6-7,13,16-17,20,24-30,40-41,45-46,49,62-63H,8-12,14-15,18-19,21-23,31-37H2,1-5H3/t40-,41+,45-,46-,49?,61?/m0/s1.

What are the key properties of N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?

N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 1068.42 g/mol, XLogP of 11.29, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 143210622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).