(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C34H32F3N5O6 — CID 122531401

About (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531401) has the molecular formula C34H32F3N5O6 and a molecular weight of 663.65 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 122531401
• Molecular Formula: C34H32F3N5O6
• Molecular Weight: 663.65 g/mol
• Exact Mass: 663.23
• IUPAC Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OCC(F)(F)F)c[n+]([O-])c3ccccc23)C1=O
• InChI: InChI=1S/C34H32F3N5O6/c1-20(38-3)31(44)39-26-17-41(32(45)23-14-12-22(13-15-23)21(2)43)29-11-7-6-10-28(29)40(33(26)46)16-25-24-8-4-5-9-27(24)42(47)18-30(25)48-19-34(35,36)37/h4-15,18,20,26,38H,16-17,19H2,1-3H3,(H,39,44)/t20-,26-/m0/s1
• InChIKey: NAPUAFOAUICUGC-FNZWTVRRSA-N
• XLogP: 3.90
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.65
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531401) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2c(OCC(F)(F)F)c[n+]([O-])c3ccccc23)C1=O.

What is the InChIKey of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is NAPUAFOAUICUGC-FNZWTVRRSA-N. The full InChI is InChI=1S/C34H32F3N5O6/c1-20(38-3)31(44)39-26-17-41(32(45)23-14-12-22(13-15-23)21(2)43)29-11-7-6-10-28(29)40(33(26)46)16-25-24-8-4-5-9-27(24)42(47)18-30(25)48-19-34(35,36)37/h4-15,18,20,26,38H,16-17,19H2,1-3H3,(H,39,44)/t20-,26-/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 663.65 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).