(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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

C58H70FN11O5S — CID 170128017

IUPAC(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(CCC4CCN(c5ccc(C(=O)Nc6ccc(N7CCN(c8ccccn8)CC7)cc6)c(F)c5)CC4)CC3)no2)C(C)C)cc1
InChIInChI=1S/C58H70FN11O5S/c1-38(2)54(58(74)70-36-47(71)34-50(70)57(73)62-39(3)42-8-10-43(11-9-42)55-40(4)61-37-76-55)51-35-53(64-75-51)69-27-25-65(26-28-69)22-18-41-19-23-66(24-20-41)46-16-17-48(49(59)33-46)56(72)63-44-12-14-45(15-13-44)67-29-31-68(32-30-67)52-7-5-6-21-60-52/h5-17,21,33,35,37-39,41,47,50,54,71H,18-20,22-32,34,36H2,1-4H3,(H,62,73)(H,63,72)/t39-,47+,50-,54?/m0/s1
InChIKeyKMSDYDLSCADABK-VANGTZRDSA-N
MW1052.33 g/mol
LogP8.23
Rot. Bonds16

About (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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

(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 (PubChem CID 170128017) has the molecular formula C58H70FN11O5S and a molecular weight of 1052.33 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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
PubChem CID170128017
Molecular FormulaC58H70FN11O5S
Molecular Weight1052.33 g/mol
Exact Mass1051.53
IUPAC Name(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(CCC4CCN(c5ccc(C(=O)Nc6ccc(N7CCN(c8ccccn8)CC7)cc6)c(F)c5)CC4)CC3)no2)C(C)C)cc1
InChIInChI=1S/C58H70FN11O5S/c1-38(2)54(58(74)70-36-47(71)34-50(70)57(73)62-39(3)42-8-10-43(11-9-42)55-40(4)61-37-76-55)51-35-53(64-75-51)69-27-25-65(26-28-69)22-18-41-19-23-66(24-20-41)46-16-17-48(49(59)33-46)56(72)63-44-12-14-45(15-13-44)67-29-31-68(32-30-67)52-7-5-6-21-60-52/h5-17,21,33,35,37-39,41,47,50,54,71H,18-20,22-32,34,36H2,1-4H3,(H,62,73)(H,63,72)/t39-,47+,50-,54?/m0/s1
InChIKeyKMSDYDLSCADABK-VANGTZRDSA-N
XLogP8.23
TPSA166.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.33
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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?
The IUPAC name of (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 170128017) is (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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.
What is the SMILES notation for (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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?
The canonical SMILES for (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(CCC4CCN(c5ccc(C(=O)Nc6ccc(N7CCN(c8ccccn8)CC7)cc6)c(F)c5)CC4)CC3)no2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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?
The InChIKey is KMSDYDLSCADABK-VANGTZRDSA-N. The full InChI is InChI=1S/C58H70FN11O5S/c1-38(2)54(58(74)70-36-47(71)34-50(70)57(73)62-39(3)42-8-10-43(11-9-42)55-40(4)61-37-76-55)51-35-53(64-75-51)69-27-25-65(26-28-69)22-18-41-19-23-66(24-20-41)46-16-17-48(49(59)33-46)56(72)63-44-12-14-45(15-13-44)67-29-31-68(32-30-67)52-7-5-6-21-60-52/h5-17,21,33,35,37-39,41,47,50,54,71H,18-20,22-32,34,36H2,1-4H3,(H,62,73)(H,63,72)/t39-,47+,50-,54?/m0/s1.
What are the key properties of (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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?
(2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 has a molecular weight of 1052.33 g/mol, XLogP of 8.23, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-[4-[2-[1-[3-fluoro-4-[[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamoyl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-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 is sourced from PubChem (CID 170128017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).