2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid

C17H27N5O6S — CID 71545093

About 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid

2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid (PubChem CID 71545093) has the molecular formula C17H27N5O6S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid
• PubChem CID: 71545093
• Molecular Formula: C17H27N5O6S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.17
• IUPAC Name: 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid
• SMILES: NC(=O)CC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H27N5O6S/c18-12(23)6-5-9(16(27)19-7-14(25)26)20-13(24)4-2-1-3-11-15-10(8-29-11)21-17(28)22-15/h9-11,15H,1-8H2,(H2,18,23)(H,19,27)(H,20,24)(H,25,26)(H2,21,22,28)/t9-,10-,11-,15-/m0/s1
• InChIKey: MJRCZUBJMRMKHJ-VEABSNGSSA-N
• XLogP: -1.34
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid (CID 71545093) is 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid?

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

What is the InChIKey of 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid?

The InChIKey is MJRCZUBJMRMKHJ-VEABSNGSSA-N. The full InChI is InChI=1S/C17H27N5O6S/c18-12(23)6-5-9(16(27)19-7-14(25)26)20-13(24)4-2-1-3-11-15-10(8-29-11)21-17(28)22-15/h9-11,15H,1-8H2,(H2,18,23)(H,19,27)(H,20,24)(H,25,26)(H2,21,22,28)/t9-,10-,11-,15-/m0/s1.

What are the key properties of 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid?

2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid has a molecular weight of 429.50 g/mol, XLogP of -1.34, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-amino-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 71545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).