2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid

C43H66N10O13 — CID 58472129

About 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid

2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid (PubChem CID 58472129) has the molecular formula C43H66N10O13 and a molecular weight of 931.06 g/mol. Its IUPAC name is 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid
• PubChem CID: 58472129
• Molecular Formula: C43H66N10O13
• Molecular Weight: 931.06 g/mol
• Exact Mass: 930.48
• IUPAC Name: 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CN=[N+]=[N-])NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O
• InChI: InChI=1S/C43H66N10O13/c44-38(45)16-8-7-14-34-37(56)17-18-39(57)48-36(28-40(58)59)42(61)51-53(30-31-10-3-1-4-11-31)43(62)50-35(41(60)49-34)15-6-2-5-12-32(54)19-21-64-23-25-66-27-26-65-24-22-63-20-9-13-33(55)29-47-52-46/h1,3-4,10-11,34-36H,2,5-9,12-30H2,(H3,44,45)(H,48,57)(H,49,60)(H,50,62)(H,51,61)(H,58,59)/t34-,35-,36-/m0/s1
• InChIKey: BSBHKNZHKWQVLX-KVBYWJEESA-N
• XLogP: 2.54
• TPSA: 343.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.06
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid (CID 58472129) is 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)CCOCCOCCOCCOCCCC(=O)CN=[N+]=[N-])NC(=O)N(Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC1=O.

What is the InChIKey of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid?

The InChIKey is BSBHKNZHKWQVLX-KVBYWJEESA-N. The full InChI is InChI=1S/C43H66N10O13/c44-38(45)16-8-7-14-34-37(56)17-18-39(57)48-36(28-40(58)59)42(61)51-53(30-31-10-3-1-4-11-31)43(62)50-35(41(60)49-34)15-6-2-5-12-32(54)19-21-64-23-25-66-27-26-65-24-22-63-20-9-13-33(55)29-47-52-46/h1,3-4,10-11,34-36H,2,5-9,12-30H2,(H3,44,45)(H,48,57)(H,49,60)(H,50,62)(H,51,61)(H,58,59)/t34-,35-,36-/m0/s1.

What are the key properties of 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid?

2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid has a molecular weight of 931.06 g/mol, XLogP of 2.54, 33 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,14S)-8-(5-amino-5-iminopentyl)-5-[8-[2-[2-[2-(5-azido-4-oxopentoxy)ethoxy]ethoxy]ethoxy]-6-oxooctyl]-2-benzyl-3,6,9,12,15-pentaoxo-1,2,4,7,13-pentazacyclopentadec-14-yl]acetic acid is sourced from PubChem (CID 58472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).