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

C60H73N11O9S — CID 171342113

IUPAC(2S,4R)-1-[(2S)-2-[[2-[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]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(OCC(=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/C60H73N11O9S/c1-36-30-69(46-20-17-44(18-21-46)57(75)64-52-26-45(66-67-52)19-10-41-24-49(78-8)28-50(25-41)79-9)31-37(2)70(36)33-53(73)68-62-29-40-11-22-48(23-12-40)80-34-54(74)65-56(60(5,6)7)59(77)71-32-47(72)27-51(71)58(76)63-38(3)42-13-15-43(16-14-42)55-39(4)61-35-81-55/h11-18,20-26,28-29,35-38,47,51,56,72H,10,19,27,30-34H2,1-9H3,(H,63,76)(H,65,74)(H,68,73)(H2,64,66,67,75)/b62-29-/t36-,37+,38-,47+,51-,56+/m0/s1
InChIKeyAXGKLFFXLXIINS-KMTVTLQXSA-N
MW1124.38 g/mol
LogP6.69
Rot. Bonds21

About (2S,4R)-1-[(2S)-2-[[2-[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]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-[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]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 171342113) has the molecular formula C60H73N11O9S and a molecular weight of 1124.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID171342113
Molecular FormulaC60H73N11O9S
Molecular Weight1124.38 g/mol
Exact Mass1123.53
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[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]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(OCC(=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/C60H73N11O9S/c1-36-30-69(46-20-17-44(18-21-46)57(75)64-52-26-45(66-67-52)19-10-41-24-49(78-8)28-50(25-41)79-9)31-37(2)70(36)33-53(73)68-62-29-40-11-22-48(23-12-40)80-34-54(74)65-56(60(5,6)7)59(77)71-32-47(72)27-51(71)58(76)63-38(3)42-13-15-43(16-14-42)55-39(4)61-35-81-55/h11-18,20-26,28-29,35-38,47,51,56,72H,10,19,27,30-34H2,1-9H3,(H,63,76)(H,65,74)(H,68,73)(H2,64,66,67,75)/b62-29-/t36-,37+,38-,47+,51-,56+/m0/s1
InChIKeyAXGKLFFXLXIINS-KMTVTLQXSA-N
XLogP6.69
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.38
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[[2-[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]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-[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]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-[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]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171342113) is (2S,4R)-1-[(2S)-2-[[2-[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]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-[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]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-[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]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(OCC(=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-[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]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 AXGKLFFXLXIINS-KMTVTLQXSA-N. The full InChI is InChI=1S/C60H73N11O9S/c1-36-30-69(46-20-17-44(18-21-46)57(75)64-52-26-45(66-67-52)19-10-41-24-49(78-8)28-50(25-41)79-9)31-37(2)70(36)33-53(73)68-62-29-40-11-22-48(23-12-40)80-34-54(74)65-56(60(5,6)7)59(77)71-32-47(72)27-51(71)58(76)63-38(3)42-13-15-43(16-14-42)55-39(4)61-35-81-55/h11-18,20-26,28-29,35-38,47,51,56,72H,10,19,27,30-34H2,1-9H3,(H,63,76)(H,65,74)(H,68,73)(H2,64,66,67,75)/b62-29-/t36-,37+,38-,47+,51-,56+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[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]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-[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]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 1124.38 g/mol, XLogP of 6.69, 21 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-[[2-[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]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 171342113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).