3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid

C47H66N10O15 — CID 46831370

About 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid

3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid (PubChem CID 46831370) has the molecular formula C47H66N10O15 and a molecular weight of 1011.10 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
• PubChem CID: 46831370
• Molecular Formula: C47H66N10O15
• Molecular Weight: 1011.10 g/mol
• Exact Mass: 1010.47
• IUPAC Name: 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C47H66N10O15/c1-25(2)21-34-45(70)56-33(16-19-40(64)65)44(69)53-30(41(49)66)14-17-37(60)51-35(22-26-6-10-28(58)11-7-26)46(71)57-36(23-27-8-12-29(59)13-9-27)47(72)54-31(5-3-4-20-48)43(68)55-32(15-18-39(62)63)42(67)50-24-38(61)52-34/h6-13,25,30-36,58-59H,3-5,14-24,48H2,1-2H3,(H2,49,66)(H,50,67)(H,51,60)(H,52,61)(H,53,69)(H,54,72)(H,55,68)(H,56,70)(H,57,71)(H,62,63)(H,64,65)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: NTYODUQOCBOODS-QJCLFNHPSA-N
• XLogP: -2.42
• TPSA: 416.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.10
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid (CID 46831370) is 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid?

The InChIKey is NTYODUQOCBOODS-QJCLFNHPSA-N. The full InChI is InChI=1S/C47H66N10O15/c1-25(2)21-34-45(70)56-33(16-19-40(64)65)44(69)53-30(41(49)66)14-17-37(60)51-35(22-26-6-10-28(58)11-7-26)46(71)57-36(23-27-8-12-29(59)13-9-27)47(72)54-31(5-3-4-20-48)43(68)55-32(15-18-39(62)63)42(67)50-24-38(61)52-34/h6-13,25,30-36,58-59H,3-5,14-24,48H2,1-2H3,(H2,49,66)(H,50,67)(H,51,60)(H,52,61)(H,53,69)(H,54,72)(H,55,68)(H,56,70)(H,57,71)(H,62,63)(H,64,65)/t30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid?

3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid has a molecular weight of 1011.10 g/mol, XLogP of -2.42, 17 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11S,17S,20S,23S)-8-(4-aminobutyl)-23-carbamoyl-20-(2-carboxyethyl)-2,5-bis[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-3,6,9,12,15,18,21,26-octaoxo-1,4,7,10,13,16,19,22-octazacyclohexacos-11-yl]propanoic acid is sourced from PubChem (CID 46831370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).