2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid

C41H61N9O15 — CID 11274558

About 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid

2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid (PubChem CID 11274558) has the molecular formula C41H61N9O15 and a molecular weight of 919.99 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
• PubChem CID: 11274558
• Molecular Formula: C41H61N9O15
• Molecular Weight: 919.99 g/mol
• Exact Mass: 919.43
• IUPAC Name: 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C41H61N9O15/c1-5-21(4)33-41(65)47-27(18-31(56)57)37(61)45-25(16-29(52)53)35(59)43-23(13-9-10-14-42)34(58)48-28(19-51)39(63)46-26(17-30(54)55)36(60)44-24(15-22-11-7-6-8-12-22)38(62)49-32(20(2)3)40(64)50-33/h6-8,11-12,20-21,23-28,32-33,51H,5,9-10,13-19,42H2,1-4H3,(H,43,59)(H,44,60)(H,45,61)(H,46,63)(H,47,65)(H,48,58)(H,49,62)(H,50,64)(H,52,53)(H,54,55)(H,56,57)/t21-,23-,24-,25-,26-,27-,28-,32-,33-/m0/s1
• InChIKey: HPYBMQHHZRNAEF-GKRJSLGOSA-N
• XLogP: -3.63
• TPSA: 390.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.99
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid (CID 11274558) is 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

The InChIKey is HPYBMQHHZRNAEF-GKRJSLGOSA-N. The full InChI is InChI=1S/C41H61N9O15/c1-5-21(4)33-41(65)47-27(18-31(56)57)37(61)45-25(16-29(52)53)35(59)43-23(13-9-10-14-42)34(58)48-28(19-51)39(63)46-26(17-30(54)55)36(60)44-24(15-22-11-7-6-8-12-22)38(62)49-32(20(2)3)40(64)50-33/h6-8,11-12,20-21,23-28,32-33,51H,5,9-10,13-19,42H2,1-4H3,(H,43,59)(H,44,60)(H,45,61)(H,46,63)(H,47,65)(H,48,58)(H,49,62)(H,50,64)(H,52,53)(H,54,55)(H,56,57)/t21-,23-,24-,25-,26-,27-,28-,32-,33-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid?

2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid has a molecular weight of 919.99 g/mol, XLogP of -3.63, 16 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-aminobutyl)-14-benzyl-20-[(2S)-butan-2-yl]-11,23-bis(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21,24-octaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetic acid is sourced from PubChem (CID 11274558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).