(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride

C29H41ClN4O5 — CID 178069117

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)[C@H](NC(=O)COC1CCNCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C29H40N4O5.ClH/c1-29(2,3)26(32-25(35)18-38-23-10-12-30-13-11-23)28(37)33-17-22(34)15-24(33)27(36)31-16-19-8-9-20-6-4-5-7-21(20)14-19;/h4-9,14,22-24,26,30,34H,10-13,15-18H2,1-3H3,(H,31,36)(H,32,35);1H/t22-,24+,26-;/m1./s1
InChIKeyYSIUMKKJGIGCJM-DUHPADNJSA-N
MW561.12 g/mol
LogP2.14
Rot. Bonds8

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 178069117) has the molecular formula C29H41ClN4O5 and a molecular weight of 561.12 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID178069117
Molecular FormulaC29H41ClN4O5
Molecular Weight561.12 g/mol
Exact Mass560.28
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(C)[C@H](NC(=O)COC1CCNCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C29H40N4O5.ClH/c1-29(2,3)26(32-25(35)18-38-23-10-12-30-13-11-23)28(37)33-17-22(34)15-24(33)27(36)31-16-19-8-9-20-6-4-5-7-21(20)14-19;/h4-9,14,22-24,26,30,34H,10-13,15-18H2,1-3H3,(H,31,36)(H,32,35);1H/t22-,24+,26-;/m1./s1
InChIKeyYSIUMKKJGIGCJM-DUHPADNJSA-N
XLogP2.14
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.12
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292746
(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
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292749
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167723407
N-[(4-ethynylphenyl)methyl]-4-hydroxy-1-[(2S)-2-(6-hydroxyhexanoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 168786001
(2S,4R)-1-[(2S)-2-[[2-[3-(azetidin-3-yl)propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138694035
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(3-methoxy-1-methylindazol-6-yl)methyl]pyrrolidine-2-carboxamide
CID 170613900
(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 171525748
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
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170920572
(2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170070589

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 178069117) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)(C)[C@H](NC(=O)COC1CCNCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2ccccc2c1.Cl.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YSIUMKKJGIGCJM-DUHPADNJSA-N. The full InChI is InChI=1S/C29H40N4O5.ClH/c1-29(2,3)26(32-25(35)18-38-23-10-12-30-13-11-23)28(37)33-17-22(34)15-24(33)27(36)31-16-19-8-9-20-6-4-5-7-21(20)14-19;/h4-9,14,22-24,26,30,34H,10-13,15-18H2,1-3H3,(H,31,36)(H,32,35);1H/t22-,24+,26-;/m1./s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 561.12 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-piperidin-4-yloxyacetyl)amino]butanoyl]-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 178069117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).