N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

C33H47N5O3S — CID 139901443

About N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide

N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (PubChem CID 139901443) has the molecular formula C33H47N5O3S and a molecular weight of 593.84 g/mol. Its IUPAC name is N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• PubChem CID: 139901443
• Molecular Formula: C33H47N5O3S
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.34
• IUPAC Name: N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
• SMILES: CNC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C
• InChI: InChI=1S/C33H47N5O3S/c1-22(2)30(37-33(41)38(6)20-27-21-42-32(36-27)23(3)4)31(40)35-26(17-24-13-9-7-10-14-24)19-29(39)28(34-5)18-25-15-11-8-12-16-25/h7-16,21-23,26,28-30,34,39H,17-20H2,1-6H3,(H,35,40)(H,37,41)
• InChIKey: LSLSKCMEHRMPGP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The IUPAC name of N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide (CID 139901443) is N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide.

What is the SMILES notation for N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The canonical SMILES for N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is CNC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C.

What is the InChIKey of N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

The InChIKey is LSLSKCMEHRMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O3S/c1-22(2)30(37-33(41)38(6)20-27-21-42-32(36-27)23(3)4)31(40)35-26(17-24-13-9-7-10-14-24)19-29(39)28(34-5)18-25-15-11-8-12-16-25/h7-16,21-23,26,28-30,34,39H,17-20H2,1-6H3,(H,35,40)(H,37,41).

What are the key properties of N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide?

N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide has a molecular weight of 593.84 g/mol, XLogP of 4.74, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-5-(methylamino)-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 139901443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).