(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid

C32H36F3N7O5S — CID 71530122

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 71530122) has the molecular formula C32H36F3N7O5S and a molecular weight of 687.75 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71530122
• Molecular Formula: C32H36F3N7O5S
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.25
• IUPAC Name: (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN1c2ccccc2Sc2ccccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H35N7O3S.C2HF3O2/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37;3-2(4,5)1(6)7/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34);(H,6,7)/t21-,22-;/m0./s1
• InChIKey: LHHZMXRASONQTL-VROPFNGYSA-N
• XLogP: 3.06
• TPSA: 206.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid (CID 71530122) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN1c2ccccc2Sc2ccccc21.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LHHZMXRASONQTL-VROPFNGYSA-N. The full InChI is InChI=1S/C30H35N7O3S.C2HF3O2/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37;3-2(4,5)1(6)7/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34);(H,6,7)/t21-,22-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 687.75 g/mol, XLogP of 3.06, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71530122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).