(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide

C25H25F3N6O4 — CID 167000236

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide (PubChem CID 167000236) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
• PubChem CID: 167000236
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)Nc1ccnc(C(F)(F)F)c1
• InChI: InChI=1S/C25H25F3N6O4/c1-14(35)32-21(10-15-13-31-19-5-3-2-4-18(15)19)24(38)34-20(7-6-17(36)12-29)23(37)33-16-8-9-30-22(11-16)25(26,27)28/h2-5,8-9,11-13,20-21,29,31H,6-7,10H2,1H3,(H,32,35)(H,34,38)(H,30,33,37)/b29-12+/t20-,21-/m0/s1
• InChIKey: LHXCLJVJAYNYCT-MMZQKKEOSA-N
• XLogP: 2.75
• TPSA: 156.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide (CID 167000236) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)Nc1ccnc(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide?

The InChIKey is LHXCLJVJAYNYCT-MMZQKKEOSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-14(35)32-21(10-15-13-31-19-5-3-2-4-18(15)19)24(38)34-20(7-6-17(36)12-29)23(37)33-16-8-9-30-22(11-16)25(26,27)28/h2-5,8-9,11-13,20-21,29,31H,6-7,10H2,1H3,(H,32,35)(H,34,38)(H,30,33,37)/b29-12+/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide?

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide has a molecular weight of 530.51 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-[2-(trifluoromethyl)-4-pyridinyl]hexanamide is sourced from PubChem (CID 167000236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).