7-[[(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]heptanoic acid;hydrochloride

C29H43ClN4O5S — CID 171322963

About 7-[[(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]heptanoic acid;hydrochloride

7-[[(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]heptanoic acid;hydrochloride (PubChem CID 171322963) has the molecular formula C29H43ClN4O5S and a molecular weight of 595.21 g/mol. Its IUPAC name is 7-[[(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]heptanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[[(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]heptanoic acid;hydrochloride
• PubChem CID: 171322963
• Molecular Formula: C29H43ClN4O5S
• Molecular Weight: 595.21 g/mol
• Exact Mass: 594.26
• IUPAC Name: 7-[[(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]heptanoic acid;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCCCCCC(=O)O)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C29H42N4O5S.ClH/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(34)17-33(23)28(38)26(29(2,3)4)30-14-8-6-5-7-9-24(35)36;/h10-13,18,22-23,26,30,34H,5-9,14-17H2,1-4H3,(H,31,37)(H,35,36);1H/t22-,23+,26-;/m1./s1
• InChIKey: PWGKDPPFSKFPCC-VIXMLYKZSA-N
• XLogP: 4.16
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.21
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(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]heptanoic acid;hydrochloride?

The IUPAC name of 7-[[(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]heptanoic acid;hydrochloride (CID 171322963) is 7-[[(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]heptanoic acid;hydrochloride.

What is the SMILES notation for 7-[[(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]heptanoic acid;hydrochloride?

The canonical SMILES for 7-[[(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]heptanoic acid;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCCCCCCC(=O)O)C(C)(C)C)cc1.Cl.

What is the InChIKey of 7-[[(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]heptanoic acid;hydrochloride?

The InChIKey is PWGKDPPFSKFPCC-VIXMLYKZSA-N. The full InChI is InChI=1S/C29H42N4O5S.ClH/c1-19-25(39-18-32-19)21-12-10-20(11-13-21)16-31-27(37)23-15-22(34)17-33(23)28(38)26(29(2,3)4)30-14-8-6-5-7-9-24(35)36;/h10-13,18,22-23,26,30,34H,5-9,14-17H2,1-4H3,(H,31,37)(H,35,36);1H/t22-,23+,26-;/m1./s1.

What are the key properties of 7-[[(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]heptanoic acid;hydrochloride?

7-[[(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]heptanoic acid;hydrochloride has a molecular weight of 595.21 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(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]heptanoic acid;hydrochloride is sourced from PubChem (CID 171322963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).