(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C68H89N11O13S — CID 171355126

IUPAC(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIInChI=1S/C68H89N11O13S/c1-44-38-77(54-20-17-52(18-21-54)65(83)72-60-34-53(74-75-60)19-10-49-32-57(86-8)36-58(33-49)87-9)39-45(2)78(44)41-61(81)76-70-37-48-11-22-56(23-12-48)92-31-30-90-27-26-88-24-25-89-28-29-91-42-62(82)73-64(68(5,6)7)67(85)79-40-55(80)35-59(79)66(84)71-46(3)50-13-15-51(16-14-50)63-47(4)69-43-93-63/h11-18,20-23,32-34,36-37,43-46,55,59,64,80H,10,19,24-31,35,38-42H2,1-9H3,(H,71,84)(H,73,82)(H,76,81)(H2,72,74,75,83)/b70-37+/t44-,45+,46-,55+,59-,64+/m0/s1
InChIKeyCXHXJHCIVSXXMN-WRIZXYHHSA-N
MW1300.59 g/mol
LogP6.76
Rot. Bonds33

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171355126) has the molecular formula C68H89N11O13S and a molecular weight of 1300.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171355126
Molecular FormulaC68H89N11O13S
Molecular Weight1300.59 g/mol
Exact Mass1299.64
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
InChIInChI=1S/C68H89N11O13S/c1-44-38-77(54-20-17-52(18-21-54)65(83)72-60-34-53(74-75-60)19-10-49-32-57(86-8)36-58(33-49)87-9)39-45(2)78(44)41-61(81)76-70-37-48-11-22-56(23-12-48)92-31-30-90-27-26-88-24-25-89-28-29-91-42-62(82)73-64(68(5,6)7)67(85)79-40-55(80)35-59(79)66(84)71-46(3)50-13-15-51(16-14-50)63-47(4)69-43-93-63/h11-18,20-23,32-34,36-37,43-46,55,59,64,80H,10,19,24-31,35,38-42H2,1-9H3,(H,71,84)(H,73,82)(H,76,81)(H2,72,74,75,83)/b70-37+/t44-,45+,46-,55+,59-,64+/m0/s1
InChIKeyCXHXJHCIVSXXMN-WRIZXYHHSA-N
XLogP6.76
TPSA281.96 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.59
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171355126) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CXHXJHCIVSXXMN-WRIZXYHHSA-N. The full InChI is InChI=1S/C68H89N11O13S/c1-44-38-77(54-20-17-52(18-21-54)65(83)72-60-34-53(74-75-60)19-10-49-32-57(86-8)36-58(33-49)87-9)39-45(2)78(44)41-61(81)76-70-37-48-11-22-56(23-12-48)92-31-30-90-27-26-88-24-25-89-28-29-91-42-62(82)73-64(68(5,6)7)67(85)79-40-55(80)35-59(79)66(84)71-46(3)50-13-15-51(16-14-50)63-47(4)69-43-93-63/h11-18,20-23,32-34,36-37,43-46,55,59,64,80H,10,19,24-31,35,38-42H2,1-9H3,(H,71,84)(H,73,82)(H,76,81)(H2,72,74,75,83)/b70-37+/t44-,45+,46-,55+,59-,64+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1300.59 g/mol, XLogP of 6.76, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[(E)-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171355126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).