(4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide

C34H48N4O7S — CID 170206404

About (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide (PubChem CID 170206404) has the molecular formula C34H48N4O7S and a molecular weight of 656.85 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide.

Molecular Properties

• Compound Name: (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide
• PubChem CID: 170206404
• Molecular Formula: C34H48N4O7S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.32
• IUPAC Name: (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide
• SMILES: Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)c1
• InChI: InChI=1S/C34H48N4O7S/c1-25-34(46-24-38-25)29-9-10-30(21-37-23-39)32(20-29)44-19-18-43-17-16-42-15-14-41-13-3-4-27-5-7-28(8-6-27)22-45-26(2)31(35)11-12-33(36)40/h5-10,20,23-24,26,31H,3-4,11-19,21-22,35H2,1-2H3,(H2,36,40)(H,37,39)/t26-,31+/m1/s1
• InChIKey: HIZNIGSWUSRRGC-NEEKEDPPSA-N
• XLogP: 3.92
• TPSA: 157.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The IUPAC name of (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide (CID 170206404) is (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide.

What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The canonical SMILES for (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide is Cc1ncsc1-c1ccc(CNC=O)c(OCCOCCOCCOCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)c1.

What is the InChIKey of (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

The InChIKey is HIZNIGSWUSRRGC-NEEKEDPPSA-N. The full InChI is InChI=1S/C34H48N4O7S/c1-25-34(46-24-38-25)29-9-10-30(21-37-23-39)32(20-29)44-19-18-43-17-16-42-15-14-41-13-3-4-27-5-7-28(8-6-27)22-45-26(2)31(35)11-12-33(36)40/h5-10,20,23-24,26,31H,3-4,11-19,21-22,35H2,1-2H3,(H2,36,40)(H,37,39)/t26-,31+/m1/s1.

What are the key properties of (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide?

(4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide has a molecular weight of 656.85 g/mol, XLogP of 3.92, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 170206404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).