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

C73H89N9O11S — CID 166628875

About 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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 166628875) has the molecular formula C73H89N9O11S and a molecular weight of 1300.63 g/mol. Its IUPAC name is 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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: 166628875
• Molecular Formula: C73H89N9O11S
• Molecular Weight: 1300.63 g/mol
• Exact Mass: 1299.64
• IUPAC Name: 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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](C)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/C73H89N9O11S/c1-49(2)32-60-40-80(43-65(74)83)70(88)30-31-94-47-54-20-26-58(27-21-54)73(91)75-51(5)39-79(71(89)37-55-22-25-57-18-12-13-19-59(57)34-55)44-66(84)77-61(33-50(3)4)41-81(69(87)29-24-52-14-8-6-9-15-52)45-67(85)78-62(35-53-16-10-7-11-17-53)42-82(46-68(86)76-60)72(90)38-56-23-28-63-64(36-56)93-48-92-63/h6-23,25-28,34,36,49-51,60-62H,24,29-33,35,37-48H2,1-5H3,(H2,74,83)(H,75,91)(H,76,86)(H,77,84)(H,78,85)/t51-,60-,61-,62-/m0/s1
• InChIKey: LNZNHNVDFBDMIK-BWDHQDSKSA-N
• XLogP: 7.03
• TPSA: 259.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.63
LogP ≤ 5	7.03
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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (CID 166628875) is 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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](C)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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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 LNZNHNVDFBDMIK-BWDHQDSKSA-N. The full InChI is InChI=1S/C73H89N9O11S/c1-49(2)32-60-40-80(43-65(74)83)70(88)30-31-94-47-54-20-26-58(27-21-54)73(91)75-51(5)39-79(71(89)37-55-22-25-57-18-12-13-19-59(57)34-55)44-66(84)77-61(33-50(3)4)41-81(69(87)29-24-52-14-8-6-9-15-52)45-67(85)78-62(35-53-16-10-7-11-17-53)42-82(46-68(86)76-60)72(90)38-56-23-28-63-64(36-56)93-48-92-63/h6-23,25-28,34,36,49-51,60-62H,24,29-33,35,37-48H2,1-5H3,(H2,74,83)(H,75,91)(H,76,86)(H,77,84)(H,78,85)/t51-,60-,61-,62-/m0/s1.

What are the key properties of 2-[(4S,10S,16S,22S)-18-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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 1300.63 g/mol, XLogP of 7.03, 15 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]-16-benzyl-4-methyl-10,22-bis(2-methylpropyl)-6-(2-naphthalen-2-ylacetyl)-2,8,14,20,25-pentaoxo-12-(3-phenylpropanoyl)-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 166628875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).