(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 155292764) has the molecular formula C32H48ClN5O6S and a molecular weight of 666.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID	155292764
Molecular Formula	C32H48ClN5O6S
Molecular Weight	666.29 g/mol
Exact Mass	665.30
IUPAC Name	(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)CCOCCOC2CCNCC2)C(C)(C)C)cc1.Cl
InChI	InChI=1S/C32H47N5O6S.ClH/c1-21-28(44-20-35-21)23-7-5-22(6-8-23)18-34-30(40)26-17-24(38)19-37(26)31(41)29(32(2,3)4)36-27(39)11-14-42-15-16-43-25-9-12-33-13-10-25;/h5-8,20,24-26,29,33,38H,9-19H2,1-4H3,(H,34,40)(H,36,39);1H/t24-,26+,29-;/m1./s1
InChIKey	DJDHFXQOKNJTOG-FXMYLOMGSA-N
XLogP	2.82
TPSA	142.12 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.29
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 155292764) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-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)CCOCCOC2CCNCC2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is DJDHFXQOKNJTOG-FXMYLOMGSA-N. The full InChI is InChI=1S/C32H47N5O6S.ClH/c1-21-28(44-20-35-21)23-7-5-22(6-8-23)18-34-30(40)26-17-24(38)19-37(26)31(41)29(32(2,3)4)36-27(39)11-14-42-15-16-43-25-9-12-33-13-10-25;/h5-8,20,24-26,29,33,38H,9-19H2,1-4H3,(H,34,40)(H,36,39);1H/t24-,26+,29-;/m1./s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 666.29 g/mol, XLogP of 2.82, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 155292764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).