(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

C43H65N5O13S — CID 177381684

About (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid

(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 177381684) has the molecular formula C43H65N5O13S and a molecular weight of 892.08 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• PubChem CID: 177381684
• Molecular Formula: C43H65N5O13S
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.43
• IUPAC Name: (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid
• SMILES: CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)nc1)C(=O)O
• InChI: InChI=1S/C43H65N5O13S/c1-43(2,3)13-12-34(41(51)52)46-40(50)31-10-11-38(45-29-31)61-33-7-4-6-32(28-33)60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-55-17-16-54-15-14-44-37(49)9-5-8-36-39-35(30-62-36)47-42(53)48-39/h4,6-7,10-11,28-29,34-36,39H,5,8-9,12-27,30H2,1-3H3,(H,44,49)(H,46,50)(H,51,52)(H2,47,48,53)/t34-,35-,36-,39-/m0/s1
• InChIKey: MBUYUWBEGSYTEC-FWIWLVIWSA-N
• XLogP: 3.81
• TPSA: 223.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The IUPAC name of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid (CID 177381684) is (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The canonical SMILES for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)c1ccc(Oc2cccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)nc1)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

The InChIKey is MBUYUWBEGSYTEC-FWIWLVIWSA-N. The full InChI is InChI=1S/C43H65N5O13S/c1-43(2,3)13-12-34(41(51)52)46-40(50)31-10-11-38(45-29-31)61-33-7-4-6-32(28-33)60-27-26-59-25-24-58-23-22-57-21-20-56-19-18-55-17-16-54-15-14-44-37(49)9-5-8-36-39-35(30-62-36)47-42(53)48-39/h4,6-7,10-11,28-29,34-36,39H,5,8-9,12-27,30H2,1-3H3,(H,44,49)(H,46,50)(H,51,52)(H2,47,48,53)/t34-,35-,36-,39-/m0/s1.

What are the key properties of (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid?

(2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 892.08 g/mol, XLogP of 3.81, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[3-[2-[2-[2-[2-[2-[2-[2-[4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]pyridine-3-carbonyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 177381684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).