3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid

C69H91N9O15S — CID 166636330

About 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid

3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid (PubChem CID 166636330) has the molecular formula C69H91N9O15S and a molecular weight of 1318.60 g/mol. Its IUPAC name is 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid
• PubChem CID: 166636330
• Molecular Formula: C69H91N9O15S
• Molecular Weight: 1318.60 g/mol
• Exact Mass: 1317.64
• IUPAC Name: 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid
• SMILES: COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CC3CC3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)CN(C(=O)Cc3ccc4c(c3)OCO4)CC(=O)N[C@@H](CC(C)C)C2)cc(OC)c1
• InChI: InChI=1S/C69H91N9O15S/c1-44(2)24-53-35-75(38-60(70)79)64(83)22-23-94-42-48-14-17-51(18-15-48)69(89)74-52(19-21-68(87)88)34-76(66(85)31-49-16-20-58-59(29-49)93-43-92-58)39-61(80)72-54(25-45(3)4)36-77(67(86)32-50-27-56(90-5)33-57(28-50)91-6)41-63(82)73-55(26-46-10-8-7-9-11-46)37-78(40-62(81)71-53)65(84)30-47-12-13-47/h7-11,14-18,20,27-29,33,44-45,47,52-55H,12-13,19,21-26,30-32,34-43H2,1-6H3,(H2,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,89)(H,87,88)/t52-,53-,54-,55-/m0/s1
• InChIKey: XRAJTXUZUBGBNN-RWNJCICYSA-N
• XLogP: 4.91
• TPSA: 314.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid (CID 166636330) is 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid.

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

The canonical SMILES for 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid is COc1cc(CC(=O)N2CC(=O)N[C@@H](Cc3ccccc3)CN(C(=O)CC3CC3)CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCSCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)CN(C(=O)Cc3ccc4c(c3)OCO4)CC(=O)N[C@@H](CC(C)C)C2)cc(OC)c1.

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

The InChIKey is XRAJTXUZUBGBNN-RWNJCICYSA-N. The full InChI is InChI=1S/C69H91N9O15S/c1-44(2)24-53-35-75(38-60(70)79)64(83)22-23-94-42-48-14-17-51(18-15-48)69(89)74-52(19-21-68(87)88)34-76(66(85)31-49-16-20-58-59(29-49)93-43-92-58)39-61(80)72-54(25-45(3)4)36-77(67(86)32-50-27-56(90-5)33-57(28-50)91-6)41-63(82)73-55(26-46-10-8-7-9-11-46)37-78(40-62(81)71-53)65(84)30-47-12-13-47/h7-11,14-18,20,27-29,33,44-45,47,52-55H,12-13,19,21-26,30-32,34-43H2,1-6H3,(H2,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,89)(H,87,88)/t52-,53-,54-,55-/m0/s1.

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

3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid has a molecular weight of 1318.60 g/mol, XLogP of 4.91, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-16-benzyl-18-(2-cyclopropylacetyl)-12-[2-(3,5-dimethoxyphenyl)acetyl]-10,22-bis(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-4-yl]propanoic acid is sourced from PubChem (CID 166636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).