2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide

C76H95N9O14S — CID 166625756

About 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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 166625756) has the molecular formula C76H95N9O14S and a molecular weight of 1390.71 g/mol. Its IUPAC name is 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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: 166625756
• Molecular Formula: C76H95N9O14S
• Molecular Weight: 1390.71 g/mol
• Exact Mass: 1389.67
• IUPAC Name: 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CC(C)C)C(=O)N(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1
• InChI: InChI=1S/C76H95N9O14S/c1-50(2)32-59-40-83(73(92)38-56-22-27-63-65(36-56)98-48-96-63)45-69(88)78-60(34-53-16-10-6-11-17-53)41-82(71(90)29-24-52-14-8-5-9-15-52)44-68(87)79-61(35-54-18-12-7-13-19-54)42-84(74(93)39-57-23-28-64-66(37-57)99-49-97-64)46-70(89)81-62(33-51(3)4)76(95)85(43-67(77)86)72(91)30-31-100-47-55-20-25-58(26-21-55)75(94)80-59/h6-7,10-13,16-23,25-28,36-37,50-52,59-62H,5,8-9,14-15,24,29-35,38-49H2,1-4H3,(H2,77,86)(H,78,88)(H,79,87)(H,80,94)(H,81,89)/t59-,60-,61-,62-/m0/s1
• InChIKey: QRVZDDDSDYBRLV-YYHFWCTESA-N
• XLogP: 7.08
• TPSA: 294.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-28-thia-3,6,9,12,15,18,21,24-octazabicyclo[28.2.2]tetratriaconta-1(32),30,33-trien-24-yl]acetamide (CID 166625756) is 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CC(C)C)C(=O)N(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1.

What is the InChIKey of 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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 QRVZDDDSDYBRLV-YYHFWCTESA-N. The full InChI is InChI=1S/C76H95N9O14S/c1-50(2)32-59-40-83(73(92)38-56-22-27-63-65(36-56)98-48-96-63)45-69(88)78-60(34-53-16-10-6-11-17-53)41-82(71(90)29-24-52-14-8-5-9-15-52)44-68(87)79-61(35-54-18-12-7-13-19-54)42-84(74(93)39-57-23-28-64-66(37-57)99-49-97-64)46-70(89)81-62(33-51(3)4)76(95)85(43-67(77)86)72(91)30-31-100-47-55-20-25-58(26-21-55)75(94)80-59/h6-7,10-13,16-23,25-28,36-37,50-52,59-62H,5,8-9,14-15,24,29-35,38-49H2,1-4H3,(H2,77,86)(H,78,88)(H,79,87)(H,80,94)(H,81,89)/t59-,60-,61-,62-/m0/s1.

What are the key properties of 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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 1390.71 g/mol, XLogP of 7.08, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,16S,22S)-6,18-bis[2-(1,3-benzodioxol-5-yl)acetyl]-10,16-dibenzyl-12-(3-cyclohexylpropanoyl)-4,22-bis(2-methylpropyl)-2,8,14,20,23,25-hexaoxo-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 166625756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).