[(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C26H41N4O8PS — CID 130374291

About [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 130374291) has the molecular formula C26H41N4O8PS and a molecular weight of 600.68 g/mol. Its IUPAC name is [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 130374291
• Molecular Formula: C26H41N4O8PS
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.24
• IUPAC Name: [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CNc1cc(C[C@@H](CC(C)C)NC(=O)c2csc([C@@H](CC(C(C)C)N(C)O)OC(C)=O)n2)ccc1OP(=O)(O)O
• InChI: InChI=1S/C26H41N4O8PS/c1-15(2)10-19(11-18-8-9-23(20(12-18)27-6)38-39(34,35)36)28-25(32)21-14-40-26(29-21)24(37-17(5)31)13-22(16(3)4)30(7)33/h8-9,12,14-16,19,22,24,27,33H,10-11,13H2,1-7H3,(H,28,32)(H2,34,35,36)/t19-,22?,24-/m1/s1
• InChIKey: HDFLCYIMAMPQLX-ZMLHKZHNSA-N
• XLogP: 4.38
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 130374291) is [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CNc1cc(C[C@@H](CC(C)C)NC(=O)c2csc([C@@H](CC(C(C)C)N(C)O)OC(C)=O)n2)ccc1OP(=O)(O)O.

What is the InChIKey of [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is HDFLCYIMAMPQLX-ZMLHKZHNSA-N. The full InChI is InChI=1S/C26H41N4O8PS/c1-15(2)10-19(11-18-8-9-23(20(12-18)27-6)38-39(34,35)36)28-25(32)21-14-40-26(29-21)24(37-17(5)31)13-22(16(3)4)30(7)33/h8-9,12,14-16,19,22,24,27,33H,10-11,13H2,1-7H3,(H,28,32)(H2,34,35,36)/t19-,22?,24-/m1/s1.

What are the key properties of [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 600.68 g/mol, XLogP of 4.38, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 130374291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).