7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride

C33H49ClN4O8S — CID 172897808

About 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride

7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride (PubChem CID 172897808) has the molecular formula C33H49ClN4O8S and a molecular weight of 697.29 g/mol. Its IUPAC name is 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride
• PubChem CID: 172897808
• Molecular Formula: C33H49ClN4O8S
• Molecular Weight: 697.29 g/mol
• Exact Mass: 696.30
• IUPAC Name: 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCCCC(=O)O)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C33H48N4O8S.ClH/c1-22-29(46-21-35-22)24-12-10-23(11-13-24)18-34-31(42)26-17-25(38)19-37(26)32(43)30(33(2,3)4)36-27(39)20-45-16-15-44-14-8-6-5-7-9-28(40)41;/h10-13,21,25-26,30,38H,5-9,14-20H2,1-4H3,(H,34,42)(H,36,39)(H,40,41);1H/t25-,26+,30-;/m1./s1
• InChIKey: QUNPECGXUMYFSH-HWNBBUDRSA-N
• XLogP: 3.72
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.29
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride?

The IUPAC name of 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride (CID 172897808) is 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride.

What is the SMILES notation for 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride?

The canonical SMILES for 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCCCC(=O)O)C(C)(C)C)cc1.Cl.

What is the InChIKey of 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride?

The InChIKey is QUNPECGXUMYFSH-HWNBBUDRSA-N. The full InChI is InChI=1S/C33H48N4O8S.ClH/c1-22-29(46-21-35-22)24-12-10-23(11-13-24)18-34-31(42)26-17-25(38)19-37(26)32(43)30(33(2,3)4)36-27(39)20-45-16-15-44-14-8-6-5-7-9-28(40)41;/h10-13,21,25-26,30,38H,5-9,14-20H2,1-4H3,(H,34,42)(H,36,39)(H,40,41);1H/t25-,26+,30-;/m1./s1.

What are the key properties of 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride?

7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride has a molecular weight of 697.29 g/mol, XLogP of 3.72, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]heptanoic acid;hydrochloride is sourced from PubChem (CID 172897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).