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

C31H53N5O6S — CID 146014634

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

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (PubChem CID 146014634) has the molecular formula C31H53N5O6S and a molecular weight of 623.86 g/mol. Its IUPAC name is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
• PubChem CID: 146014634
• Molecular Formula: C31H53N5O6S
• Molecular Weight: 623.86 g/mol
• Exact Mass: 623.37
• IUPAC Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N([C@@H](CC(C)C)C(N)=O)[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H53N5O6S/c1-17(2)12-20(33-25(37)11-9-8-10-24-26-21(15-43-24)34-30(41)35-26)29(40)36(23(28(32)39)14-19(5)6)22(13-18(3)4)27(38)31(7)16-42-31/h17-24,26H,8-16H2,1-7H3,(H2,32,39)(H,33,37)(H2,34,35,41)/t20-,21-,22-,23-,24-,26-,31+/m0/s1
• InChIKey: PWLDOMFTVVLRTN-QFIIXPHHSA-N
• XLogP: 2.74
• TPSA: 163.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.86
LogP ≤ 5	2.74
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 (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide (CID 146014634) is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide.

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

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

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

The InChIKey is PWLDOMFTVVLRTN-QFIIXPHHSA-N. The full InChI is InChI=1S/C31H53N5O6S/c1-17(2)12-20(33-25(37)11-9-8-10-24-26-21(15-43-24)34-30(41)35-26)29(40)36(23(28(32)39)14-19(5)6)22(13-18(3)4)27(38)31(7)16-42-31/h17-24,26H,8-16H2,1-7H3,(H2,32,39)(H,33,37)(H2,34,35,41)/t20-,21-,22-,23-,24-,26-,31+/m0/s1.

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

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide has a molecular weight of 623.86 g/mol, XLogP of 2.74, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 146014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).