(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide

C38H50F3N7O10 — CID 175449664

About (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide

(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide (PubChem CID 175449664) has the molecular formula C38H50F3N7O10 and a molecular weight of 821.85 g/mol. Its IUPAC name is (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide.

Molecular Properties

• Compound Name: (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
• PubChem CID: 175449664
• Molecular Formula: C38H50F3N7O10
• Molecular Weight: 821.85 g/mol
• Exact Mass: 821.36
• IUPAC Name: (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
• SMILES: CC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccnc(NCCCC(N)=O)c1
• InChI: InChI=1S/C28H35F3N4O9.C10H15N3O/c1-20(36)34-25(19-27(37)38)22-4-2-21(3-5-22)24-7-6-23(18-26(24)44-28(29,30)31)43-17-16-42-15-14-41-13-12-40-11-10-39-9-8-33-35-32;1-8-4-6-13-10(7-8)12-5-2-3-9(11)14/h2-7,18,25H,8-17,19H2,1H3,(H,34,36)(H,37,38);4,6-7H,2-3,5H2,1H3,(H2,11,14)(H,12,13)/t25-;/m0./s1
• InChIKey: CTTIVVCVTRUDML-UQIIZPHYSA-N
• XLogP: 5.73
• TPSA: 238.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.85
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?

The IUPAC name of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide (CID 175449664) is (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide.

What is the SMILES notation for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?

The canonical SMILES for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide is CC(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])cc2OC(F)(F)F)cc1.Cc1ccnc(NCCCC(N)=O)c1.

What is the InChIKey of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?

The InChIKey is CTTIVVCVTRUDML-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H35F3N4O9.C10H15N3O/c1-20(36)34-25(19-27(37)38)22-4-2-21(3-5-22)24-7-6-23(18-26(24)44-28(29,30)31)43-17-16-42-15-14-41-13-12-40-11-10-39-9-8-33-35-32;1-8-4-6-13-10(7-8)12-5-2-3-9(11)14/h2-7,18,25H,8-17,19H2,1H3,(H,34,36)(H,37,38);4,6-7H,2-3,5H2,1H3,(H2,11,14)(H,12,13)/t25-;/m0./s1.

What are the key properties of (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide?

(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide has a molecular weight of 821.85 g/mol, XLogP of 5.73, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(trifluoromethoxy)phenyl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide is sourced from PubChem (CID 175449664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).