3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide

C38H45N5O7 — CID 44815066

About 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide

3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide (PubChem CID 44815066) has the molecular formula C38H45N5O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide
• PubChem CID: 44815066
• Molecular Formula: C38H45N5O7
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.33
• IUPAC Name: 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide
• SMILES: O=C(CCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Nc1ccc(CNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
• InChI: InChI=1S/C38H45N5O7/c44-31-16-15-30(36-35(31)43-34(47)24-49-36)32(45)23-40-21-25-11-13-28(14-12-25)42-33(46)18-20-39-19-17-29-22-41-37(50-29)38(48,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1,3-4,7-8,11-16,22,27,32,39-40,44-45,48H,2,5-6,9-10,17-21,23-24H2,(H,42,46)(H,43,47)/t32?,38-/m0/s1
• InChIKey: VKKSXZMQHITBBX-ZJPYWGMTSA-N
• XLogP: 4.51
• TPSA: 178.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide?

The IUPAC name of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide (CID 44815066) is 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide.

What is the SMILES notation for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide?

The canonical SMILES for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide is O=C(CCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Nc1ccc(CNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.

What is the InChIKey of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide?

The InChIKey is VKKSXZMQHITBBX-ZJPYWGMTSA-N. The full InChI is InChI=1S/C38H45N5O7/c44-31-16-15-30(36-35(31)43-34(47)24-49-36)32(45)23-40-21-25-11-13-28(14-12-25)42-33(46)18-20-39-19-17-29-22-41-37(50-29)38(48,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1,3-4,7-8,11-16,22,27,32,39-40,44-45,48H,2,5-6,9-10,17-21,23-24H2,(H,42,46)(H,43,47)/t32?,38-/m0/s1.

What are the key properties of 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide?

3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide has a molecular weight of 683.81 g/mol, XLogP of 4.51, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]-N-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 44815066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).