(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride

C31H41ClN6O5S — CID 162468917

About (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride

(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride (PubChem CID 162468917) has the molecular formula C31H41ClN6O5S and a molecular weight of 645.23 g/mol. Its IUPAC name is (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride.

Molecular Properties

• Compound Name: (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride
• PubChem CID: 162468917
• Molecular Formula: C31H41ClN6O5S
• Molecular Weight: 645.23 g/mol
• Exact Mass: 644.25
• IUPAC Name: (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride
• SMILES: Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)C(c3cc(OCCCCCN)no3)C(C)C)NC2=O)cc1.Cl
• InChI: InChI=1S/C31H40N6O5S.ClH/c1-18(2)26(24-15-25(36-42-24)41-13-7-5-6-12-32)29(39)37-16-22(38)14-23(37)28-34-30(40)31(4,35-28)21-10-8-20(9-11-21)27-19(3)33-17-43-27;/h8-11,15,17-18,22-23,26,38H,5-7,12-14,16,32H2,1-4H3,(H,34,35,40);1H/t22-,23?,26?,31+;/m1./s1
• InChIKey: ZSRDELHWOGKZJY-ATXVMPOZSA-N
• XLogP: 4.18
• TPSA: 156.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.23
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride?

The IUPAC name of (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride (CID 162468917) is (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride.

What is the SMILES notation for (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride?

The canonical SMILES for (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride is Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)C(c3cc(OCCCCCN)no3)C(C)C)NC2=O)cc1.Cl.

What is the InChIKey of (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride?

The InChIKey is ZSRDELHWOGKZJY-ATXVMPOZSA-N. The full InChI is InChI=1S/C31H40N6O5S.ClH/c1-18(2)26(24-15-25(36-42-24)41-13-7-5-6-12-32)29(39)37-16-22(38)14-23(37)28-34-30(40)31(4,35-28)21-10-8-20(9-11-21)27-19(3)33-17-43-27;/h8-11,15,17-18,22-23,26,38H,5-7,12-14,16,32H2,1-4H3,(H,34,35,40);1H/t22-,23?,26?,31+;/m1./s1.

What are the key properties of (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride?

(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride has a molecular weight of 645.23 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride is sourced from PubChem (CID 162468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).