3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C37H52N4O3S — CID 158725749

About 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 158725749) has the molecular formula C37H52N4O3S and a molecular weight of 632.92 g/mol. Its IUPAC name is 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
• PubChem CID: 158725749
• Molecular Formula: C37H52N4O3S
• Molecular Weight: 632.92 g/mol
• Exact Mass: 632.38
• IUPAC Name: 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)C[C@H](CC[C@@H](C)Cc2ccccc2)Cc2ccccc2)cs1
• InChI: InChI=1S/C37H52N4O3S/c1-28(2)36-38-33(27-45-36)26-40(4)37(43)39-34(17-18-41-19-21-44-22-20-41)35(42)25-32(24-31-13-9-6-10-14-31)16-15-29(3)23-30-11-7-5-8-12-30/h5-14,27-29,32,34H,15-26H2,1-4H3,(H,39,43)/t29-,32-,34+/m1/s1
• InChIKey: JGQLALZWQNJMSE-WNPNTJLQSA-N
• XLogP: 6.98
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.92
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The IUPAC name of 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 158725749) is 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

What is the SMILES notation for 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The canonical SMILES for 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)C[C@H](CC[C@@H](C)Cc2ccccc2)Cc2ccccc2)cs1.

What is the InChIKey of 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

The InChIKey is JGQLALZWQNJMSE-WNPNTJLQSA-N. The full InChI is InChI=1S/C37H52N4O3S/c1-28(2)36-38-33(27-45-36)26-40(4)37(43)39-34(17-18-41-19-21-44-22-20-41)35(42)25-32(24-31-13-9-6-10-14-31)16-15-29(3)23-30-11-7-5-8-12-30/h5-14,27-29,32,34H,15-26H2,1-4H3,(H,39,43)/t29-,32-,34+/m1/s1.

What are the key properties of 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?

3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 632.92 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9R)-6-benzyl-9-methyl-1-morpholin-4-yl-4-oxo-10-phenyldecan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 158725749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).