bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium

C34H43F3N11O4+ — CID 123464579

About bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium

bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium (PubChem CID 123464579) has the molecular formula C34H43F3N11O4+ and a molecular weight of 726.79 g/mol. Its IUPAC name is bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium.

Molecular Properties

• Compound Name: bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium
• PubChem CID: 123464579
• Molecular Formula: C34H43F3N11O4+
• Molecular Weight: 726.79 g/mol
• Exact Mass: 726.34
• IUPAC Name: bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC[N+](C)(CCN=[N+]=[N-])CCN=[N+]=[N-])C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C34H42F3N11O4/c1-33(2,3)52-32(51)45-28(10-7-17-48(4,18-15-41-46-38)19-16-42-47-39)30(49)44-29(20-23-11-13-25(14-12-23)34(35,36)37)31(50)43-26-21-24-8-5-6-9-27(24)40-22-26/h5-6,8-9,11-14,21-22,28-29H,7,10,15-20H2,1-4H3,(H2-,43,44,45,49,50,51)/p+1/t28-,29-/m0/s1
• InChIKey: IHGSTZCWVJJEKR-VMPREFPWSA-O
• XLogP: 6.66
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.79
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium?

The IUPAC name of bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium (CID 123464579) is bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium.

What is the SMILES notation for bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium?

The canonical SMILES for bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium is CC(C)(C)OC(=O)N[C@@H](CCC[N+](C)(CCN=[N+]=[N-])CCN=[N+]=[N-])C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium?

The InChIKey is IHGSTZCWVJJEKR-VMPREFPWSA-O. The full InChI is InChI=1S/C34H42F3N11O4/c1-33(2,3)52-32(51)45-28(10-7-17-48(4,18-15-41-46-38)19-16-42-47-39)30(49)44-29(20-23-11-13-25(14-12-23)34(35,36)37)31(50)43-26-21-24-8-5-6-9-27(24)40-22-26/h5-6,8-9,11-14,21-22,28-29H,7,10,15-20H2,1-4H3,(H2-,43,44,45,49,50,51)/p+1/t28-,29-/m0/s1.

What are the key properties of bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium?

bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium has a molecular weight of 726.79 g/mol, XLogP of 6.66, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-azidoethyl)-methyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]azanium is sourced from PubChem (CID 123464579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).