(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C33H52ClN5O4S — CID 155292700

About (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 155292700) has the molecular formula C33H52ClN5O4S and a molecular weight of 650.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 155292700
• Molecular Formula: C33H52ClN5O4S
• Molecular Weight: 650.33 g/mol
• Exact Mass: 649.34
• IUPAC Name: (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C33H51N5O4S.ClH/c1-23-29(43-22-36-23)25-16-14-24(15-17-25)20-35-31(41)27-19-26(39)21-38(27)32(42)30(33(2,3)4)37-28(40)13-11-9-7-5-6-8-10-12-18-34;/h14-17,22,26-27,30,39H,5-13,18-21,34H2,1-4H3,(H,35,41)(H,37,40);1H/t26-,27+,30-;/m1./s1
• InChIKey: PVPQASMXRLTCBU-ABLBDAGXSA-N
• XLogP: 5.12
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.33
LogP ≤ 5	5.12
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 (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 155292700) is (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is PVPQASMXRLTCBU-ABLBDAGXSA-N. The full InChI is InChI=1S/C33H51N5O4S.ClH/c1-23-29(43-22-36-23)25-16-14-24(15-17-25)20-35-31(41)27-19-26(39)21-38(27)32(42)30(33(2,3)4)37-28(40)13-11-9-7-5-6-8-10-12-18-34;/h14-17,22,26-27,30,39H,5-13,18-21,34H2,1-4H3,(H,35,41)(H,37,40);1H/t26-,27+,30-;/m1./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 650.33 g/mol, XLogP of 5.12, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155292700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).