2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C41H52N11O10S2+ — CID 167068784

About 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 167068784) has the molecular formula C41H52N11O10S2+ and a molecular weight of 923.07 g/mol. Its IUPAC name is 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• PubChem CID: 167068784
• Molecular Formula: C41H52N11O10S2+
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.33
• IUPAC Name: 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCC[n+]2ccn3ncccc32)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O
• InChI: InChI=1S/C41H51N11O10S2/c1-24-41(61)51-21-26(62-22-25-19-43-28-8-3-2-7-27(25)28)17-32(51)40(60)49-31(37(42)57)23-64-63-16-11-33(53)47-29(9-4-5-13-50-14-15-52-35(50)10-6-12-45-52)38(58)44-20-34(54)48-30(18-36(55)56)39(59)46-24/h2-3,6-8,10,12,14-15,19,24,26,29-32,43H,4-5,9,11,13,16-18,20-23H2,1H3,(H7-,42,44,46,47,48,49,53,54,55,56,57,58,59,60)/p+1/t24-,26?,29?,30?,31-,32-/m0/s1
• InChIKey: ZNJAMDZOIMPQMR-RQOPITFUSA-O
• XLogP: -0.72
• TPSA: 292.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 167068784) is 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is C[C@@H]1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCC[n+]2ccn3ncccc32)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O.

What is the InChIKey of 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The InChIKey is ZNJAMDZOIMPQMR-RQOPITFUSA-O. The full InChI is InChI=1S/C41H51N11O10S2/c1-24-41(61)51-21-26(62-22-25-19-43-28-8-3-2-7-27(25)28)17-32(51)40(60)49-31(37(42)57)23-64-63-16-11-33(53)47-29(9-4-5-13-50-14-15-52-35(50)10-6-12-45-52)38(58)44-20-34(54)48-30(18-36(55)56)39(59)46-24/h2-3,6-8,10,12,14-15,19,24,26,29-32,43H,4-5,9,11,13,16-18,20-23H2,1H3,(H7-,42,44,46,47,48,49,53,54,55,56,57,58,59,60)/p+1/t24-,26?,29?,30?,31-,32-/m0/s1.

What are the key properties of 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 923.07 g/mol, XLogP of -0.72, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,20R,23S)-20-carbamoyl-12-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 167068784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).