(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

C30H41FN8O3S — CID 177224358

IUPAC(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
SMILESCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCNCC2)c2ccc(-c3scnc3C)c(F)c2)C(C)C)nn1
InChIInChI=1S/C30H41FN8O3S/c1-18(2)27(39-15-19(3)35-36-39)30(42)38-16-22(40)14-26(38)29(41)34-25(7-10-37-11-8-32-9-12-37)21-5-6-23(24(31)13-21)28-20(4)33-17-43-28/h5-6,13,15,17-18,22,25-27,32,40H,7-12,14,16H2,1-4H3,(H,34,41)/t22-,25+,26+,27+/m1/s1
InChIKeyIUWSPXNUDPSJDT-IKPAXAHWSA-N
MW612.78 g/mol
LogP2.47
Rot. Bonds10

About (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

(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 (PubChem CID 177224358) has the molecular formula C30H41FN8O3S and a molecular weight of 612.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177224358
Molecular FormulaC30H41FN8O3S
Molecular Weight612.78 g/mol
Exact Mass612.30
IUPAC Name(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
SMILESCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCNCC2)c2ccc(-c3scnc3C)c(F)c2)C(C)C)nn1
InChIInChI=1S/C30H41FN8O3S/c1-18(2)27(39-15-19(3)35-36-39)30(42)38-16-22(40)14-26(38)29(41)34-25(7-10-37-11-8-32-9-12-37)21-5-6-23(24(31)13-21)28-20(4)33-17-43-28/h5-6,13,15,17-18,22,25-27,32,40H,7-12,14,16H2,1-4H3,(H,34,41)/t22-,25+,26+,27+/m1/s1
InChIKeyIUWSPXNUDPSJDT-IKPAXAHWSA-N
XLogP2.47
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)-4-piperazin-1-ylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548412
(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
(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 177375274
(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
(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177224519
(2S,4R)-N-[(1S)-3-[4-[1-[4-[5-(4-amino-4-methylpiperidin-1-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)-3-fluorophenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177224465
(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]-N-[(1R)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 174309415
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
tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate
CID 177224524
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCN2CCNCC2)c2ccc(-c3scnc3C)c(F)c2)C(C)C)nn1.
What is the InChIKey of (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?
The InChIKey is IUWSPXNUDPSJDT-IKPAXAHWSA-N. The full InChI is InChI=1S/C30H41FN8O3S/c1-18(2)27(39-15-19(3)35-36-39)30(42)38-16-22(40)14-26(38)29(41)34-25(7-10-37-11-8-32-9-12-37)21-5-6-23(24(31)13-21)28-20(4)33-17-43-28/h5-6,13,15,17-18,22,25-27,32,40H,7-12,14,16H2,1-4H3,(H,34,41)/t22-,25+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.78 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177224358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).