3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid

C47H73N9O17 — CID 163053083

About 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid

3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid (PubChem CID 163053083) has the molecular formula C47H73N9O17 and a molecular weight of 1036.15 g/mol. Its IUPAC name is 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid
• PubChem CID: 163053083
• Molecular Formula: C47H73N9O17
• Molecular Weight: 1036.15 g/mol
• Exact Mass: 1035.51
• IUPAC Name: 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid
• SMILES: CCC(C)CCCCCCCCC1CC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
• InChI: InChI=1S/C47H73N9O17/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-37(62)50-33(22-39(65)66)44(70)52-31(19-27-13-15-29(60)16-14-27)42(68)53-32(21-36(48)61)43(69)55-34(23-57)45(71)51-30(17-18-38(63)64)41(67)54-35(24-58)46(72)56-40(26(3)59)47(73)49-28/h13-16,25-26,28,30-35,40,57-60H,4-12,17-24H2,1-3H3,(H2,48,61)(H,49,73)(H,50,62)(H,51,71)(H,52,70)(H,53,68)(H,54,67)(H,55,69)(H,56,72)(H,63,64)(H,65,66)/t25?,26-,28?,30?,31?,32?,33?,34?,35?,40+/m1/s1
• InChIKey: PUHZZHIXWJXCDI-BBHNYVGSSA-N
• XLogP: -3.04
• TPSA: 431.41 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.15
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid?

The IUPAC name of 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid (CID 163053083) is 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid.

What is the SMILES notation for 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid?

The canonical SMILES for 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid is CCC(C)CCCCCCCCC1CC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.

What is the InChIKey of 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid?

The InChIKey is PUHZZHIXWJXCDI-BBHNYVGSSA-N. The full InChI is InChI=1S/C47H73N9O17/c1-4-25(2)11-9-7-5-6-8-10-12-28-20-37(62)50-33(22-39(65)66)44(70)52-31(19-27-13-15-29(60)16-14-27)42(68)53-32(21-36(48)61)43(69)55-34(23-57)45(71)51-30(17-18-38(63)64)41(67)54-35(24-58)46(72)56-40(26(3)59)47(73)49-28/h13-16,25-26,28,30-35,40,57-60H,4-12,17-24H2,1-3H3,(H2,48,61)(H,49,73)(H,50,62)(H,51,71)(H,52,70)(H,53,68)(H,54,67)(H,55,69)(H,56,72)(H,63,64)(H,65,66)/t25?,26-,28?,30?,31?,32?,33?,34?,35?,40+/m1/s1.

What are the key properties of 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid?

3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid has a molecular weight of 1036.15 g/mol, XLogP of -3.04, 22 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-15-(2-amino-2-oxoethyl)-21-(carboxymethyl)-3-[(1R)-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]propanoic acid is sourced from PubChem (CID 163053083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).