(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C29H39N7O5S — CID 178069165

IUPAC(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(COCC3CNC3)nn2)cc1
InChIInChI=1S/C29H39N7O5S/c1-17(2)26(36-11-22(33-34-36)15-41-14-19-9-30-10-19)29(40)35-12-23(38)8-25(35)28(39)32-24(13-37)20-4-6-21(7-5-20)27-18(3)31-16-42-27/h4-7,11,16-17,19,23-26,30,37-38H,8-10,12-15H2,1-3H3,(H,32,39)/t23-,24+,25+,26+/m1/s1
InChIKeyMOUOJGSZCIQHRV-RSYZFUPGSA-N
MW597.74 g/mol
LogP1.45
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 178069165) has the molecular formula C29H39N7O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID178069165
Molecular FormulaC29H39N7O5S
Molecular Weight597.74 g/mol
Exact Mass597.27
IUPAC Name(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(COCC3CNC3)nn2)cc1
InChIInChI=1S/C29H39N7O5S/c1-17(2)26(36-11-22(33-34-36)15-41-14-19-9-30-10-19)29(40)35-12-23(38)8-25(35)28(39)32-24(13-37)20-4-6-21(7-5-20)27-18(3)31-16-42-27/h4-7,11,16-17,19,23-26,30,37-38H,8-10,12-15H2,1-3H3,(H,32,39)/t23-,24+,25+,26+/m1/s1
InChIKeyMOUOJGSZCIQHRV-RSYZFUPGSA-N
XLogP1.45
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(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-[(3S)-3-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperidine-4-carboxylic acid
CID 177224434
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4R)-4-hydroxy-1-[2-(4-hydroxypyrazol-1-yl)-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530837
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-phenylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 174309411
(2S,4R)-1-[2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530904
tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181714
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309415
(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 170954847
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 170156283
(2S,4R)-N-[(1S)-1-[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-piperazin-1-ylpropyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177224358
(2S,4R)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955068

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 178069165) is (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(COCC3CNC3)nn2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MOUOJGSZCIQHRV-RSYZFUPGSA-N. The full InChI is InChI=1S/C29H39N7O5S/c1-17(2)26(36-11-22(33-34-36)15-41-14-19-9-30-10-19)29(40)35-12-23(38)8-25(35)28(39)32-24(13-37)20-4-6-21(7-5-20)27-18(3)31-16-42-27/h4-7,11,16-17,19,23-26,30,37-38H,8-10,12-15H2,1-3H3,(H,32,39)/t23-,24+,25+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 1.45, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-(azetidin-3-ylmethoxymethyl)triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178069165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).