(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C35H49N7O4S — CID 139531250

IUPAC(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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(c2cc(N3CCN(CC4CCNCC4)CC3)no2)C(C)C)cc1
InChIInChI=1S/C35H49N7O4S/c1-22(2)32(30-18-31(39-46-30)41-15-13-40(14-16-41)19-25-9-11-36-12-10-25)35(45)42-20-28(43)17-29(42)34(44)38-23(3)26-5-7-27(8-6-26)33-24(4)37-21-47-33/h5-8,18,21-23,25,28-29,32,36,43H,9-17,19-20H2,1-4H3,(H,38,44)/t23-,28+,29-,32?/m0/s1
InChIKeyNXZHZBFYLGPXJK-BFYSPKKSSA-N
MW663.89 g/mol
LogP3.81
Rot. Bonds10

About (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 139531250) has the molecular formula C35H49N7O4S and a molecular weight of 663.89 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID139531250
Molecular FormulaC35H49N7O4S
Molecular Weight663.89 g/mol
Exact Mass663.36
IUPAC Name(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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(c2cc(N3CCN(CC4CCNCC4)CC3)no2)C(C)C)cc1
InChIInChI=1S/C35H49N7O4S/c1-22(2)32(30-18-31(39-46-30)41-15-13-40(14-16-41)19-25-9-11-36-12-10-25)35(45)42-20-28(43)17-29(42)34(44)38-23(3)26-5-7-27(8-6-26)33-24(4)37-21-47-33/h5-8,18,21-23,25,28-29,32,36,43H,9-17,19-20H2,1-4H3,(H,38,44)/t23-,28+,29-,32?/m0/s1
InChIKeyNXZHZBFYLGPXJK-BFYSPKKSSA-N
XLogP3.81
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.89
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 139531250) is (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-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(c2cc(N3CCN(CC4CCNCC4)CC3)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NXZHZBFYLGPXJK-BFYSPKKSSA-N. The full InChI is InChI=1S/C35H49N7O4S/c1-22(2)32(30-18-31(39-46-30)41-15-13-40(14-16-41)19-25-9-11-36-12-10-25)35(45)42-20-28(43)17-29(42)34(44)38-23(3)26-5-7-27(8-6-26)33-24(4)37-21-47-33/h5-8,18,21-23,25,28-29,32,36,43H,9-17,19-20H2,1-4H3,(H,38,44)/t23-,28+,29-,32?/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 663.89 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-[3-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).