[N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C36H48F3N9O6 — CID 67980472

About [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 67980472) has the molecular formula C36H48F3N9O6 and a molecular weight of 759.83 g/mol. Its IUPAC name is [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 67980472
• Molecular Formula: C36H48F3N9O6
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.37
• IUPAC Name: [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CN(CC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(CN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C36H48F3N9O6/c1-35(2,3)54-34(53)47-32(46-33(51)52)42-16-17-48(4)26(20-40)9-7-10-27(41)30(49)45-29(18-22-12-14-24(15-13-22)36(37,38)39)31(50)44-25-19-23-8-5-6-11-28(23)43-21-25/h5-6,8,11-15,19,21,26-27,29H,7,9-10,16-18,20,40-41H2,1-4H3,(H,44,50)(H,45,49)(H,51,52)(H2,42,46,47,53)/t26?,27-,29-/m0/s1
• InChIKey: IAAKXSJAMLBCRC-NAUKPKSFSA-N
• XLogP: 3.82
• TPSA: 226.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 67980472) is [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CN(CC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(CN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is IAAKXSJAMLBCRC-NAUKPKSFSA-N. The full InChI is InChI=1S/C36H48F3N9O6/c1-35(2,3)54-34(53)47-32(46-33(51)52)42-16-17-48(4)26(20-40)9-7-10-27(41)30(49)45-29(18-22-12-14-24(15-13-22)36(37,38)39)31(50)44-25-19-23-8-5-6-11-28(23)43-21-25/h5-6,8,11-15,19,21,26-27,29H,7,9-10,16-18,20,40-41H2,1-4H3,(H,44,50)(H,45,49)(H,51,52)(H2,42,46,47,53)/t26?,27-,29-/m0/s1.

What are the key properties of [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 759.83 g/mol, XLogP of 3.82, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[2-[[(6S)-1,6-diamino-7-oxo-7-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]heptan-2-yl]-methylamino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 67980472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).