4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid

C64H87N9O15S — CID 166634696

About 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid

4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid (PubChem CID 166634696) has the molecular formula C64H87N9O15S and a molecular weight of 1254.51 g/mol. Its IUPAC name is 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid
• PubChem CID: 166634696
• Molecular Formula: C64H87N9O15S
• Molecular Weight: 1254.51 g/mol
• Exact Mass: 1253.60
• IUPAC Name: 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](C)CN(C(=O)CCC(=O)O)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1
• InChI: InChI=1S/C64H87N9O15S/c1-42(2)28-50-34-73(61(81)31-47-16-21-52-53(30-47)88-41-87-52)39-56(76)67-49(20-24-62(82)83)33-72(58(78)22-17-44-10-6-4-7-11-44)37-55(75)66-43(3)32-70(59(79)23-25-63(84)85)38-57(77)68-51(29-45-12-8-5-9-13-45)35-71(36-54(65)74)60(80)26-27-89-40-46-14-18-48(19-15-46)64(86)69-50/h5,8-9,12-16,18-19,21,30,42-44,49-51H,4,6-7,10-11,17,20,22-29,31-41H2,1-3H3,(H2,65,74)(H,66,75)(H,67,76)(H,68,77)(H,69,86)(H,82,83)(H,84,85)/t43-,49-,50-,51-/m0/s1
• InChIKey: KVHMPJFFMRHOJC-UPAXUFGISA-N
• XLogP: 4.05
• TPSA: 333.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid (CID 166634696) is 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid is CC(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](C)CN(C(=O)CCC(=O)O)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1.

What is the InChIKey of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid?

The InChIKey is KVHMPJFFMRHOJC-UPAXUFGISA-N. The full InChI is InChI=1S/C64H87N9O15S/c1-42(2)28-50-34-73(61(81)31-47-16-21-52-53(30-47)88-41-87-52)39-56(76)67-49(20-24-62(82)83)33-72(58(78)22-17-44-10-6-4-7-11-44)37-55(75)66-43(3)32-70(59(79)23-25-63(84)85)38-57(77)68-51(29-45-12-8-5-9-13-45)35-71(36-54(65)74)60(80)26-27-89-40-46-14-18-48(19-15-46)64(86)69-50/h5,8-9,12-16,18-19,21,30,42-44,49-51H,4,6-7,10-11,17,20,22-29,31-41H2,1-3H3,(H2,65,74)(H,66,75)(H,67,76)(H,68,77)(H,69,86)(H,82,83)(H,84,85)/t43-,49-,50-,51-/m0/s1.

What are the key properties of 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid?

4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid has a molecular weight of 1254.51 g/mol, XLogP of 4.05, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-22-benzyl-10-(2-carboxyethyl)-12-(3-cyclohexylpropanoyl)-16-methyl-4-(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-18-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166634696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).