(2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide

C32H54N4O6S — CID 159237343

About (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide

(2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide (PubChem CID 159237343) has the molecular formula C32H54N4O6S and a molecular weight of 622.87 g/mol. Its IUPAC name is (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide
• PubChem CID: 159237343
• Molecular Formula: C32H54N4O6S
• Molecular Weight: 622.87 g/mol
• Exact Mass: 622.38
• IUPAC Name: (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C32H54N4O6S/c1-18(2)12-21(30(40)34-23(14-20(5)6)29(39)32(7)17-42-32)15-25(37)22(13-19(3)4)33-27(38)11-9-8-10-26-28-24(16-43-26)35-31(41)36-28/h18-24,26,28H,8-17H2,1-7H3,(H,33,38)(H,34,40)(H2,35,36,41)/t21-,22+,23+,24+,26+,28+,32?/m1/s1
• InChIKey: KTQLNBLZMHHILB-WRYXIWCCSA-N
• XLogP: 3.75
• TPSA: 146.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.87
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide?

The IUPAC name of (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide (CID 159237343) is (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide?

The canonical SMILES for (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide is CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide?

The InChIKey is KTQLNBLZMHHILB-WRYXIWCCSA-N. The full InChI is InChI=1S/C32H54N4O6S/c1-18(2)12-21(30(40)34-23(14-20(5)6)29(39)32(7)17-42-32)15-25(37)22(13-19(3)4)33-27(38)11-9-8-10-26-28-24(16-43-26)35-31(41)36-28/h18-24,26,28H,8-17H2,1-7H3,(H,33,38)(H,34,40)(H2,35,36,41)/t21-,22+,23+,24+,26+,28+,32?/m1/s1.

What are the key properties of (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide?

(2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide has a molecular weight of 622.87 g/mol, XLogP of 3.75, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-7-methyl-N-[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxooctanamide is sourced from PubChem (CID 159237343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).