2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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

C75H91N9O15S — CID 166633065

About 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 166633065) has the molecular formula C75H91N9O15S and a molecular weight of 1390.67 g/mol. Its IUPAC name is 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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: 166633065
• Molecular Formula: C75H91N9O15S
• Molecular Weight: 1390.67 g/mol
• Exact Mass: 1389.64
• IUPAC Name: 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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: COc1cc(CC(=O)N2CC(=O)N[C@@H](C)CN(C(=O)Cc3cc(OC)cc(OC)c3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](Cc3ccccc3)CN(C(=O)Cc3ccc4c(c3)OCO4)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1
• InChI: InChI=1S/C75H91N9O15S/c1-49(2)26-58-40-82(43-67(76)85)71(89)24-25-100-47-53-18-21-57(22-19-53)75(93)80-60(28-52-16-12-9-13-17-52)42-84(72(90)34-54-20-23-65-66(33-54)99-48-98-65)46-70(88)79-59(27-51-14-10-8-11-15-51)41-83(74(92)36-56-31-63(96-6)38-64(32-56)97-7)44-68(86)77-50(3)39-81(45-69(87)78-58)73(91)35-55-29-61(94-4)37-62(30-55)95-5/h8-23,29-33,37-38,49-50,58-60H,24-28,34-36,39-48H2,1-7H3,(H2,76,85)(H,77,86)(H,78,87)(H,79,88)(H,80,93)/t50-,58-,59-,60-/m0/s1
• InChIKey: QWLWTPZPVHHQQF-ICUYCLQMSA-N
• XLogP: 5.72
• TPSA: 296.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 166633065) is 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 COc1cc(CC(=O)N2CC(=O)N[C@@H](C)CN(C(=O)Cc3cc(OC)cc(OC)c3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](Cc3ccccc3)CN(C(=O)Cc3ccc4c(c3)OCO4)CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1.

What is the InChIKey of 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 QWLWTPZPVHHQQF-ICUYCLQMSA-N. The full InChI is InChI=1S/C75H91N9O15S/c1-49(2)26-58-40-82(43-67(76)85)71(89)24-25-100-47-53-18-21-57(22-19-53)75(93)80-60(28-52-16-12-9-13-17-52)42-84(72(90)34-54-20-23-65-66(33-54)99-48-98-65)46-70(88)79-59(27-51-14-10-8-11-15-51)41-83(74(92)36-56-31-63(96-6)38-64(32-56)97-7)44-68(86)77-50(3)39-81(45-69(87)78-58)73(91)35-55-29-61(94-4)37-62(30-55)95-5/h8-23,29-33,37-38,49-50,58-60H,24-28,34-36,39-48H2,1-7H3,(H2,76,85)(H,77,86)(H,78,87)(H,79,88)(H,80,93)/t50-,58-,59-,60-/m0/s1.

What are the key properties of 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 1390.67 g/mol, XLogP of 5.72, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,16S,22S)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-4,10-dibenzyl-12,18-bis[2-(3,5-dimethoxyphenyl)acetyl]-16-methyl-22-(2-methylpropyl)-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 166633065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).