(2S,4R)-1-[(2S)-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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C66H85N11O12S — CID 171354540

IUPAC(2S,4R)-1-[(2S)-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]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(OCCOCCOCCOCC(=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/C66H85N11O12S/c1-42-36-75(52-20-17-50(18-21-52)63(81)70-58-32-51(72-73-58)19-10-47-30-55(84-8)34-56(31-47)85-9)37-43(2)76(42)39-59(79)74-68-35-46-11-22-54(23-12-46)89-29-28-87-25-24-86-26-27-88-40-60(80)71-62(66(5,6)7)65(83)77-38-53(78)33-57(77)64(82)69-44(3)48-13-15-49(16-14-48)61-45(4)67-41-90-61/h11-18,20-23,30-32,34-35,41-44,53,57,62,78H,10,19,24-29,33,36-40H2,1-9H3,(H,69,82)(H,71,80)(H,74,79)(H2,70,72,73,81)/b68-35+/t42-,43+,44-,53+,57-,62+/m0/s1
InChIKeyWWMGOBCRJJJMFG-ADPFXRTASA-N
MW1256.54 g/mol
LogP6.74
Rot. Bonds30

About (2S,4R)-1-[(2S)-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]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-[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]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 171354540) has the molecular formula C66H85N11O12S and a molecular weight of 1256.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171354540
Molecular FormulaC66H85N11O12S
Molecular Weight1256.54 g/mol
Exact Mass1255.61
IUPAC Name(2S,4R)-1-[(2S)-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]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(OCCOCCOCCOCC(=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/C66H85N11O12S/c1-42-36-75(52-20-17-50(18-21-52)63(81)70-58-32-51(72-73-58)19-10-47-30-55(84-8)34-56(31-47)85-9)37-43(2)76(42)39-59(79)74-68-35-46-11-22-54(23-12-46)89-29-28-87-25-24-86-26-27-88-40-60(80)71-62(66(5,6)7)65(83)77-38-53(78)33-57(77)64(82)69-44(3)48-13-15-49(16-14-48)61-45(4)67-41-90-61/h11-18,20-23,30-32,34-35,41-44,53,57,62,78H,10,19,24-29,33,36-40H2,1-9H3,(H,69,82)(H,71,80)(H,74,79)(H2,70,72,73,81)/b68-35+/t42-,43+,44-,53+,57-,62+/m0/s1
InChIKeyWWMGOBCRJJJMFG-ADPFXRTASA-N
XLogP6.74
TPSA272.73 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001256.54
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-[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]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171354540) is (2S,4R)-1-[(2S)-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]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-[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]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-[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]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(OCCOCCOCCOCC(=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-[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]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 WWMGOBCRJJJMFG-ADPFXRTASA-N. The full InChI is InChI=1S/C66H85N11O12S/c1-42-36-75(52-20-17-50(18-21-52)63(81)70-58-32-51(72-73-58)19-10-47-30-55(84-8)34-56(31-47)85-9)37-43(2)76(42)39-59(79)74-68-35-46-11-22-54(23-12-46)89-29-28-87-25-24-86-26-27-88-40-60(80)71-62(66(5,6)7)65(83)77-38-53(78)33-57(77)64(82)69-44(3)48-13-15-49(16-14-48)61-45(4)67-41-90-61/h11-18,20-23,30-32,34-35,41-44,53,57,62,78H,10,19,24-29,33,36-40H2,1-9H3,(H,69,82)(H,71,80)(H,74,79)(H2,70,72,73,81)/b68-35+/t42-,43+,44-,53+,57-,62+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-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]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-[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]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 1256.54 g/mol, XLogP of 6.74, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-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]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 171354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).