(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide

C26H33F3N8O6 — CID 169180621

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide (PubChem CID 169180621) has the molecular formula C26H33F3N8O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide
• PubChem CID: 169180621
• Molecular Formula: C26H33F3N8O6
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.25
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](N)CCCN/C(N)=N/CC(F)(F)F
• InChI: InChI=1S/C26H33F3N8O6/c27-26(28,29)14-34-25(32)33-10-4-7-17(30)23(40)36-19(12-16-8-9-21(38)20(13-16)37(42)43)24(41)35-18(22(31)39)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17-19,38H,4,7,10-12,14,30H2,(H2,31,39)(H,35,41)(H,36,40)(H3,32,33,34)/t17-,18-,19-/m0/s1
• InChIKey: OVTHNASXQBRFKH-FHWLQOOXSA-N
• XLogP: 0.11
• TPSA: 241.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide (CID 169180621) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](N)CCCN/C(N)=N/CC(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide?

The InChIKey is OVTHNASXQBRFKH-FHWLQOOXSA-N. The full InChI is InChI=1S/C26H33F3N8O6/c27-26(28,29)14-34-25(32)33-10-4-7-17(30)23(40)36-19(12-16-8-9-21(38)20(13-16)37(42)43)24(41)35-18(22(31)39)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17-19,38H,4,7,10-12,14,30H2,(H2,31,39)(H,35,41)(H,36,40)(H3,32,33,34)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide?

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide has a molecular weight of 610.59 g/mol, XLogP of 0.11, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanamide is sourced from PubChem (CID 169180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).