(3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid

C18H28ClN5O6S — CID 10205910

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

(3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid (PubChem CID 10205910) has the molecular formula C18H28ClN5O6S and a molecular weight of 477.97 g/mol. Its IUPAC name is (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid
• PubChem CID: 10205910
• Molecular Formula: C18H28ClN5O6S
• Molecular Weight: 477.97 g/mol
• Exact Mass: 477.14
• IUPAC Name: (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid
• SMILES: O=C(O)C[C@H](CCl)NC(=O)CNC(=O)CNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C18H28ClN5O6S/c19-6-10(5-16(28)29)22-15(27)8-21-14(26)7-20-13(25)4-2-1-3-12-17-11(9-31-12)23-18(30)24-17/h10-12,17H,1-9H2,(H,20,25)(H,21,26)(H,22,27)(H,28,29)(H2,23,24,30)/t10-,11-,12-,17-/m1/s1
• InChIKey: PQTLDKFLODBQNJ-BDBYMAIGSA-N
• XLogP: -0.86
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.97
LogP ≤ 5	-0.86
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid (CID 10205910) is (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid.

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

The canonical SMILES for (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid is O=C(O)C[C@H](CCl)NC(=O)CNC(=O)CNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.

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

The InChIKey is PQTLDKFLODBQNJ-BDBYMAIGSA-N. The full InChI is InChI=1S/C18H28ClN5O6S/c19-6-10(5-16(28)29)22-15(27)8-21-14(26)7-20-13(25)4-2-1-3-12-17-11(9-31-12)23-18(30)24-17/h10-12,17H,1-9H2,(H,20,25)(H,21,26)(H,22,27)(H,28,29)(H2,23,24,30)/t10-,11-,12-,17-/m1/s1.

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

(3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid has a molecular weight of 477.97 g/mol, XLogP of -0.86, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-chlorobutanoic acid is sourced from PubChem (CID 10205910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).