(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C41H52N8O5S — CID 161225960

IUPAC(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
InChIInChI=1S/C41H52N8O5S/c1-25(27-10-12-28(13-11-27)37-26(2)43-24-55-37)44-39(53)35-21-30(51)23-49(35)40(54)32(41(3,4)5)20-29(50)14-15-47-16-18-48(19-17-47)34-22-33(45-46-38(34)42)31-8-6-7-9-36(31)52/h6-13,22,24-25,30,32,35,51-52H,14-21,23H2,1-5H3,(H2,42,46)(H,44,53)/t25-,30+,32+,35-/m0/s1
InChIKeyUYCXJOXTPIHTDM-HBHABJBFSA-N
MW768.99 g/mol
LogP4.84
Rot. Bonds12

About (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 161225960) has the molecular formula C41H52N8O5S and a molecular weight of 768.99 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID161225960
Molecular FormulaC41H52N8O5S
Molecular Weight768.99 g/mol
Exact Mass768.38
IUPAC Name(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1
InChIInChI=1S/C41H52N8O5S/c1-25(27-10-12-28(13-11-27)37-26(2)43-24-55-37)44-39(53)35-21-30(51)23-49(35)40(54)32(41(3,4)5)20-29(50)14-15-47-16-18-48(19-17-47)34-22-33(45-46-38(34)42)31-8-6-7-9-36(31)52/h6-13,22,24-25,30,32,35,51-52H,14-21,23H2,1-5H3,(H2,42,46)(H,44,53)/t25-,30+,32+,35-/m0/s1
InChIKeyUYCXJOXTPIHTDM-HBHABJBFSA-N
XLogP4.84
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 166643586
(2S,4R)-1-[2-[[2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-hydroxypiperidin-4-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166708151
(2R,4S)-1-[(2R)-2-[3-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153358662
(2S,4R)-1-[(2S)-2-[[2-[4-[3-amino-6-(2-methoxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;methane
CID 159659257
1-[2-[[2-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-4-pyridinyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 172872442
(2S,4R)-1-[(2R)-2-[3-[2-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]butoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139546328
[(3R,5S)-1-[(2S)-5-[4-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxopentanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 159674965
6-amino-5-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 157022587
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 169132727
(2S,4R)-1-[2-[[2-[4-[3-amino-6-(hydroxymethyl)pyridazin-4-yl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166708181
2-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]azetidin-3-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]amino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 159148993
(2S,4R)-1-[(2S)-2-[[2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]azetidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139546263

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 161225960) is (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UYCXJOXTPIHTDM-HBHABJBFSA-N. The full InChI is InChI=1S/C41H52N8O5S/c1-25(27-10-12-28(13-11-27)37-26(2)43-24-55-37)44-39(53)35-21-30(51)23-49(35)40(54)32(41(3,4)5)20-29(50)14-15-47-16-18-48(19-17-47)34-22-33(45-46-38(34)42)31-8-6-7-9-36(31)52/h6-13,22,24-25,30,32,35,51-52H,14-21,23H2,1-5H3,(H2,42,46)(H,44,53)/t25-,30+,32+,35-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 768.99 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-6-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-tert-butyl-4-oxohexanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161225960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).