(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C23H31N7O4 — CID 169179988

IUPAC(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C23H31N7O4/c1-4-30-19(9-10-25-30)16-7-5-15(6-8-16)18(13-31)26-22(33)20-11-17(32)12-29(20)23(34)21(14(2)3)27-28-24/h5-10,14,17-18,20-21,31-32H,4,11-13H2,1-3H3,(H,26,33)/t17-,18+,20+,21+/m1/s1
InChIKeyQUQYYFPQTPJAKY-ZFMNYDKASA-N
MW469.55 g/mol
LogP2.02
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169179988) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169179988
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Name(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=[N+]=[N-])C(C)C)cc1
InChIInChI=1S/C23H31N7O4/c1-4-30-19(9-10-25-30)16-7-5-15(6-8-16)18(13-31)26-22(33)20-11-17(32)12-29(20)23(34)21(14(2)3)27-28-24/h5-10,14,17-18,20-21,31-32H,4,11-13H2,1-3H3,(H,26,33)/t17-,18+,20+,21+/m1/s1
InChIKeyQUQYYFPQTPJAKY-ZFMNYDKASA-N
XLogP2.02
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175991822
N-[1-[4-[2-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
CID 176976555
1-[(2R)-2-[4-(2-ethylpyrazol-3-yl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]piperidine-4-carboxylic acid
CID 177224355
N-[1-[2-[2-(dimethylamino)ethoxy]-4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-1-(2,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 176976916
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976376
1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976180
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976109
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976108
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-1,3-benzothiazol-7-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
CID 176976581
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436
1-(2,3-dimethylbutanoyl)-N-[5-(2-ethylpyrazol-3-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;ethane;ethene
CID 176976141
1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976239

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169179988) is (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=[N+]=[N-])C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QUQYYFPQTPJAKY-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H31N7O4/c1-4-30-19(9-10-25-30)16-7-5-15(6-8-16)18(13-31)26-22(33)20-11-17(32)12-29(20)23(34)21(14(2)3)27-28-24/h5-10,14,17-18,20-21,31-32H,4,11-13H2,1-3H3,(H,26,33)/t17-,18+,20+,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-azido-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169179988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).