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

C63H79N11O9S — CID 171351604

IUPAC(2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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(OCCCCC(=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/C63H79N11O9S/c1-39-34-72(49-23-20-47(21-24-49)60(78)67-55-30-48(69-70-55)22-13-44-28-52(81-8)32-53(29-44)82-9)35-40(2)73(39)37-57(77)71-65-33-43-14-25-51(26-15-43)83-27-11-10-12-56(76)68-59(63(5,6)7)62(80)74-36-50(75)31-54(74)61(79)66-41(3)45-16-18-46(19-17-45)58-42(4)64-38-84-58/h14-21,23-26,28-30,32-33,38-41,50,54,59,75H,10-13,22,27,31,34-37H2,1-9H3,(H,66,79)(H,68,76)(H,71,77)(H2,67,69,70,78)/b65-33-/t39-,40+,41-,50+,54-,59+/m0/s1
InChIKeyJSACESHBYOQWEJ-MIKSQFANSA-N
MW1166.46 g/mol
LogP7.86
Rot. Bonds24

About (2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171351604) has the molecular formula C63H79N11O9S and a molecular weight of 1166.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171351604
Molecular FormulaC63H79N11O9S
Molecular Weight1166.46 g/mol
Exact Mass1165.58
IUPAC Name(2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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(OCCCCC(=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/C63H79N11O9S/c1-39-34-72(49-23-20-47(21-24-49)60(78)67-55-30-48(69-70-55)22-13-44-28-52(81-8)32-53(29-44)82-9)35-40(2)73(39)37-57(77)71-65-33-43-14-25-51(26-15-43)83-27-11-10-12-56(76)68-59(63(5,6)7)62(80)74-36-50(75)31-54(74)61(79)66-41(3)45-16-18-46(19-17-45)58-42(4)64-38-84-58/h14-21,23-26,28-30,32-33,38-41,50,54,59,75H,10-13,22,27,31,34-37H2,1-9H3,(H,66,79)(H,68,76)(H,71,77)(H2,67,69,70,78)/b65-33-/t39-,40+,41-,50+,54-,59+/m0/s1
InChIKeyJSACESHBYOQWEJ-MIKSQFANSA-N
XLogP7.86
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.46
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171351604) is (2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-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(OCCCCC(=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-[5-[4-[(Z)-[[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]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JSACESHBYOQWEJ-MIKSQFANSA-N. The full InChI is InChI=1S/C63H79N11O9S/c1-39-34-72(49-23-20-47(21-24-49)60(78)67-55-30-48(69-70-55)22-13-44-28-52(81-8)32-53(29-44)82-9)35-40(2)73(39)37-57(77)71-65-33-43-14-25-51(26-15-43)83-27-11-10-12-56(76)68-59(63(5,6)7)62(80)74-36-50(75)31-54(74)61(79)66-41(3)45-16-18-46(19-17-45)58-42(4)64-38-84-58/h14-21,23-26,28-30,32-33,38-41,50,54,59,75H,10-13,22,27,31,34-37H2,1-9H3,(H,66,79)(H,68,76)(H,71,77)(H2,67,69,70,78)/b65-33-/t39-,40+,41-,50+,54-,59+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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-[5-[4-[(Z)-[[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]pentanoylamino]-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 1166.46 g/mol, XLogP of 7.86, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[5-[4-[(Z)-[[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]pentanoylamino]-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 171351604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).