2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide

C79H99N9O11S — CID 166632688

About 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide

2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (PubChem CID 166632688) has the molecular formula C79H99N9O11S and a molecular weight of 1382.78 g/mol. Its IUPAC name is 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
• PubChem CID: 166632688
• Molecular Formula: C79H99N9O11S
• Molecular Weight: 1382.78 g/mol
• Exact Mass: 1381.72
• IUPAC Name: 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide
• SMILES: CC(C)C[C@H]1CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N[C@@H](CC(C)C)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N1
• InChI: InChI=1S/C79H99N9O11S/c1-54(2)36-65-44-85(48-71(80)89)76(94)34-35-100-52-59-24-30-63(31-25-59)79(97)84-68(40-58-20-12-7-13-21-58)47-88(77(95)42-60-26-29-62-22-14-15-23-64(62)38-60)51-74(92)82-66(37-55(3)4)45-86(75(93)33-28-56-16-8-5-9-17-56)49-72(90)83-67(39-57-18-10-6-11-19-57)46-87(50-73(91)81-65)78(96)43-61-27-32-69-70(41-61)99-53-98-69/h6-7,10-15,18-27,29-32,38,41,54-56,65-68H,5,8-9,16-17,28,33-37,39-40,42-53H2,1-4H3,(H2,80,89)(H,81,91)(H,82,92)(H,83,90)(H,84,97)/t65-,66-,67-,68-/m0/s1
• InChIKey: MVPGVZUCXLTMMW-DNPWPEFLSA-N
• XLogP: 8.98
• TPSA: 259.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.78
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?

The IUPAC name of 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (CID 166632688) is 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide.

What is the SMILES notation for 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?

The canonical SMILES for 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide is CC(C)C[C@H]1CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N[C@@H](CC(C)C)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N1.

What is the InChIKey of 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?

The InChIKey is MVPGVZUCXLTMMW-DNPWPEFLSA-N. The full InChI is InChI=1S/C79H99N9O11S/c1-54(2)36-65-44-85(48-71(80)89)76(94)34-35-100-52-59-24-30-63(31-25-59)79(97)84-68(40-58-20-12-7-13-21-58)47-88(77(95)42-60-26-29-62-22-14-15-23-64(62)38-60)51-74(92)82-66(37-55(3)4)45-86(75(93)33-28-56-16-8-5-9-17-56)49-72(90)83-67(39-57-18-10-6-11-19-57)46-87(50-73(91)81-65)78(96)43-61-27-32-69-70(41-61)99-53-98-69/h6-7,10-15,18-27,29-32,38,41,54-56,65-68H,5,8-9,16-17,28,33-37,39-40,42-53H2,1-4H3,(H2,80,89)(H,81,91)(H,82,92)(H,83,90)(H,84,97)/t65-,66-,67-,68-/m0/s1.

What are the key properties of 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide?

2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide has a molecular weight of 1382.78 g/mol, XLogP of 8.98, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-4,16-dibenzyl-12-(3-cyclohexylpropanoyl)-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide is sourced from PubChem (CID 166632688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).