3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid

C71H81N9O13S — CID 166635465

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

3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid (PubChem CID 166635465) has the molecular formula C71H81N9O13S and a molecular weight of 1300.55 g/mol. Its IUPAC name is 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid
• PubChem CID: 166635465
• Molecular Formula: C71H81N9O13S
• Molecular Weight: 1300.55 g/mol
• Exact Mass: 1299.57
• IUPAC Name: 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid
• SMILES: C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CC2CC2)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1
• InChI: InChI=1S/C71H81N9O13S/c1-47-37-77(68(87)36-53-21-26-60-61(33-53)93-46-92-60)42-64(83)76-59(32-49-12-6-3-7-13-49)40-80(69(88)35-52-20-22-54-14-8-9-15-56(54)30-52)43-63(82)74-57(25-27-70(89)90)38-79(67(86)34-50-16-17-50)44-65(84)75-58(31-48-10-4-2-5-11-48)39-78(41-62(72)81)66(85)28-29-94-45-51-18-23-55(24-19-51)71(91)73-47/h2-15,18-24,26,30,33,47,50,57-59H,16-17,25,27-29,31-32,34-46H2,1H3,(H2,72,81)(H,73,91)(H,74,82)(H,75,84)(H,76,83)(H,89,90)/t47-,57-,58-,59-/m0/s1
• InChIKey: QYOONQQQSILCQI-CFYXEOPNSA-N
• XLogP: 5.21
• TPSA: 296.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid (CID 166635465) is 3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid is C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N[C@@H](CCC(=O)O)CN(C(=O)CC2CC2)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N1.

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

The InChIKey is QYOONQQQSILCQI-CFYXEOPNSA-N. The full InChI is InChI=1S/C71H81N9O13S/c1-47-37-77(68(87)36-53-21-26-60-61(33-53)93-46-92-60)42-64(83)76-59(32-49-12-6-3-7-13-49)40-80(69(88)35-52-20-22-54-14-8-9-15-56(54)30-52)43-63(82)74-57(25-27-70(89)90)38-79(67(86)34-50-16-17-50)44-65(84)75-58(31-48-10-4-2-5-11-48)39-78(41-62(72)81)66(85)28-29-94-45-51-18-23-55(24-19-51)71(91)73-47/h2-15,18-24,26,30,33,47,50,57-59H,16-17,25,27-29,31-32,34-46H2,1H3,(H2,72,81)(H,73,91)(H,74,82)(H,75,84)(H,76,83)(H,89,90)/t47-,57-,58-,59-/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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid?

3-[(4S,10S,16S,22S)-24-(2-amino-2-oxoethyl)-6-[2-(1,3-benzodioxol-5-yl)acetyl]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid has a molecular weight of 1300.55 g/mol, XLogP of 5.21, 15 rotatable bonds, 6 hydrogen bond donors, and 13 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]-10,22-dibenzyl-18-(2-cyclopropylacetyl)-4-methyl-12-(2-naphthalen-2-ylacetyl)-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-16-yl]propanoic acid is sourced from PubChem (CID 166635465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).