(2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate

C51H77N11O18 — CID 174180973

About (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate (PubChem CID 174180973) has the molecular formula C51H77N11O18 and a molecular weight of 1132.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate
• PubChem CID: 174180973
• Molecular Formula: C51H77N11O18
• Molecular Weight: 1132.24 g/mol
• Exact Mass: 1131.54
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate
• SMILES: CCC(C)CCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)ON2C(=O)CCC2=O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1
• InChI: InChI=1S/C51H77N11O18/c1-4-27(2)11-9-7-5-6-8-10-12-30-22-40(69)55-34(23-38(52)67)47(75)57-33(21-29-13-15-31(66)16-14-29)46(74)58-35(24-39(53)68)48(76)60-36(25-63)49(77)56-32(17-20-43(72)80-62-41(70)18-19-42(62)71)45(73)59-37(26-64)50(78)61-44(28(3)65)51(79)54-30/h13-16,27-28,30,32-37,44,63-66H,4-12,17-26H2,1-3H3,(H2,52,67)(H2,53,68)(H,54,79)(H,55,69)(H,56,77)(H,57,75)(H,58,74)(H,59,73)(H,60,76)(H,61,78)
• InChIKey: PBMVZKUZGWACQY-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 463.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.24
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate (CID 174180973) is (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate is CCC(C)CCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)ON2C(=O)CCC2=O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate?

The InChIKey is PBMVZKUZGWACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N11O18/c1-4-27(2)11-9-7-5-6-8-10-12-30-22-40(69)55-34(23-38(52)67)47(75)57-33(21-29-13-15-31(66)16-14-29)46(74)58-35(24-39(53)68)48(76)60-36(25-63)49(77)56-32(17-20-43(72)80-62-41(70)18-19-42(62)71)45(73)59-37(26-64)50(78)61-44(28(3)65)51(79)54-30/h13-16,27-28,30,32-37,44,63-66H,4-12,17-26H2,1-3H3,(H2,52,67)(H2,53,68)(H,54,79)(H,55,69)(H,56,77)(H,57,75)(H,58,74)(H,59,73)(H,60,76)(H,61,78).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate has a molecular weight of 1132.24 g/mol, XLogP of -4.11, 23 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[15,21-bis(2-amino-2-oxoethyl)-3-(1-hydroxyethyl)-6,12-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]propanoate is sourced from PubChem (CID 174180973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).