2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C35H44N9O7+ — CID 144882697

About 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 144882697) has the molecular formula C35H44N9O7+ and a molecular weight of 702.79 g/mol. Its IUPAC name is 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 144882697
• Molecular Formula: C35H44N9O7+
• Molecular Weight: 702.79 g/mol
• Exact Mass: 702.34
• IUPAC Name: 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)C1C(=O)NC(CCCC[n+]2ccn3ncccc32)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C35H43N9O7/c1-21(2)31-34(50)40-25(11-6-7-14-43-15-16-44-29(43)12-8-13-38-44)32(48)37-20-28(45)39-26(18-30(46)47)33(49)41-27(35(51)42(31)3)17-22-19-36-24-10-5-4-9-23(22)24/h4-5,8-10,12-13,15-16,19,21,25-27,31,36H,6-7,11,14,17-18,20H2,1-3H3,(H4-,37,39,40,41,45,46,47,48,49,50)/p+1/t25?,26?,27-,31?/m1/s1
• InChIKey: VURURUBNYJNKEY-DRNCCOFXSA-O
• XLogP: 0.06
• TPSA: 210.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.79
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 144882697) is 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)C1C(=O)NC(CCCC[n+]2ccn3ncccc32)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is VURURUBNYJNKEY-DRNCCOFXSA-O. The full InChI is InChI=1S/C35H43N9O7/c1-21(2)31-34(50)40-25(11-6-7-14-43-15-16-44-29(43)12-8-13-38-44)32(48)37-20-28(45)39-26(18-30(46)47)33(49)41-27(35(51)42(31)3)17-22-19-36-24-10-5-4-9-23(22)24/h4-5,8-10,12-13,15-16,19,21,25-27,31,36H,6-7,11,14,17-18,20H2,1-3H3,(H4-,37,39,40,41,45,46,47,48,49,50)/p+1/t25?,26?,27-,31?/m1/s1.

What are the key properties of 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 702.79 g/mol, XLogP of 0.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-11-(4-imidazo[1,2-b]pyridazin-1-ium-1-ylbutyl)-5-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 144882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).