N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

C34H42N4O5S — CID 44815551

About N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 44815551) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• PubChem CID: 44815551
• Molecular Formula: C34H42N4O5S
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.29
• IUPAC Name: N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
• SMILES: O=CNc1cc([C@@H](O)CNCCc2ccc(CNCCc3cnc([C@](O)(c4ccccc4)C4CCCCC4)o3)s2)ccc1O
• InChI: InChI=1S/C34H42N4O5S/c39-23-38-30-19-24(11-14-31(30)40)32(41)22-36-18-16-28-12-13-29(44-28)21-35-17-15-27-20-37-33(43-27)34(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19-20,23,26,32,35-36,40-42H,2,5-6,9-10,15-18,21-22H2,(H,38,39)/t32-,34-/m0/s1
• InChIKey: VJVGXPMTRPQAGJ-TWJUONSBSA-N
• XLogP: 5.02
• TPSA: 139.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 44815551) is N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is O=CNc1cc([C@@H](O)CNCCc2ccc(CNCCc3cnc([C@](O)(c4ccccc4)C4CCCCC4)o3)s2)ccc1O.

What is the InChIKey of N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

The InChIKey is VJVGXPMTRPQAGJ-TWJUONSBSA-N. The full InChI is InChI=1S/C34H42N4O5S/c39-23-38-30-19-24(11-14-31(30)40)32(41)22-36-18-16-28-12-13-29(44-28)21-35-17-15-27-20-37-33(43-27)34(42,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19-20,23,26,32,35-36,40-42H,2,5-6,9-10,15-18,21-22H2,(H,38,39)/t32-,34-/m0/s1.

What are the key properties of N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide?

N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 618.80 g/mol, XLogP of 5.02, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 44815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).