[2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C45H48N6O9P+ — CID 166013149

About [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 166013149) has the molecular formula C45H48N6O9P+ and a molecular weight of 847.89 g/mol. Its IUPAC name is [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 166013149
• Molecular Formula: C45H48N6O9P+
• Molecular Weight: 847.89 g/mol
• Exact Mass: 847.32
• IUPAC Name: [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: CC(C)c1ccc2c3c1CC[N+]3(CC(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)[C@@H](NC(=O)c1cc3cc(C(=O)P(=O)(O)O)ccc3[nH]1)CC2
• InChI: InChI=1S/C45H47N6O9P/c1-26(2)32-16-13-29-14-18-36(49-43(55)37-24-31-23-30(15-17-34(31)47-37)45(57)61(58,59)60)44(56)51(22-21-33(32)41(29)51)25-39(53)48-35(19-20-38(46)52)42(54)50-40(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-13,15-17,23-24,26,35-36,40H,14,18-22,25H2,1-2H3,(H7-,46,47,48,49,50,52,53,54,55,57,58,59,60)/p+1/t35-,36-,51?/m0/s1
• InChIKey: KWSPIDQHCYPFEA-ZVEKDANBSA-O
• XLogP: 4.40
• TPSA: 237.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.89
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 166013149) is [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CC(C)c1ccc2c3c1CC[N+]3(CC(=O)N[C@@H](CCC(N)=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)[C@@H](NC(=O)c1cc3cc(C(=O)P(=O)(O)O)ccc3[nH]1)CC2.

What is the InChIKey of [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is KWSPIDQHCYPFEA-ZVEKDANBSA-O. The full InChI is InChI=1S/C45H47N6O9P/c1-26(2)32-16-13-29-14-18-36(49-43(55)37-24-31-23-30(15-17-34(31)47-37)45(57)61(58,59)60)44(56)51(22-21-33(32)41(29)51)25-39(53)48-35(19-20-38(46)52)42(54)50-40(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-13,15-17,23-24,26,35-36,40H,14,18-22,25H2,1-2H3,(H7-,46,47,48,49,50,52,53,54,55,57,58,59,60)/p+1/t35-,36-,51?/m0/s1.

What are the key properties of [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 847.89 g/mol, XLogP of 4.40, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(11S)-1-[2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]-12-oxo-5-propan-2-yl-1-azoniatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 166013149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).