[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid

C34H35N6O8P — CID 42626295

About [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid

[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid (PubChem CID 42626295) has the molecular formula C34H35N6O8P and a molecular weight of 686.66 g/mol. Its IUPAC name is [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid
• PubChem CID: 42626295
• Molecular Formula: C34H35N6O8P
• Molecular Weight: 686.66 g/mol
• Exact Mass: 686.23
• IUPAC Name: [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(P(=O)(O)O)ccc2[nH]1)CC3)C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H35N6O8P/c35-29(41)14-13-25(31(42)36-18-19-5-2-1-3-6-19)38-33(44)28-17-21-8-4-7-20-9-11-26(34(45)40(28)30(20)21)39-32(43)27-16-22-15-23(49(46,47)48)10-12-24(22)37-27/h1-8,10,12,15-16,25-26,28,37H,9,11,13-14,17-18H2,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)(H2,46,47,48)/t25-,26-,28-/m0/s1
• InChIKey: HNZJZUZMFIETKX-NSVAZKTRSA-N
• XLogP: 1.04
• TPSA: 224.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.66
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid?

The IUPAC name of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid (CID 42626295) is [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid?

The canonical SMILES for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(P(=O)(O)O)ccc2[nH]1)CC3)C(=O)NCc1ccccc1.

What is the InChIKey of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid?

The InChIKey is HNZJZUZMFIETKX-NSVAZKTRSA-N. The full InChI is InChI=1S/C34H35N6O8P/c35-29(41)14-13-25(31(42)36-18-19-5-2-1-3-6-19)38-33(44)28-17-21-8-4-7-20-9-11-26(34(45)40(28)30(20)21)39-32(43)27-16-22-15-23(49(46,47)48)10-12-24(22)37-27/h1-8,10,12,15-16,25-26,28,37H,9,11,13-14,17-18H2,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)(H2,46,47,48)/t25-,26-,28-/m0/s1.

What are the key properties of [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid?

[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid has a molecular weight of 686.66 g/mol, XLogP of 1.04, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]phosphonic acid is sourced from PubChem (CID 42626295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).