N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide

C57H76ClN11O7S — CID 153454081

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 153454081) has the molecular formula C57H76ClN11O7S and a molecular weight of 1094.82 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 153454081
• Molecular Formula: C57H76ClN11O7S
• Molecular Weight: 1094.82 g/mol
• Exact Mass: 1093.53
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)C1C[C@@H](O)CN1C(=O)C(NC(=O)CN1CCN(CCCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)CC1)C(C)(C)C)c1ccc(-c2scnc2O)cc1
• InChI: InChI=1S/C57H76ClN11O7S/c1-36(37-11-13-38(14-12-37)47-51(74)61-35-77-47)62-50(73)44-29-41(70)33-69(44)52(75)48(55(2,3)4)63-46(71)34-67-23-21-65(22-24-67)19-9-10-20-66-25-27-68(28-26-66)45-18-16-40(32-60-45)49(72)64-53-56(5,6)54(57(53,7)8)76-42-17-15-39(31-59)43(58)30-42/h11-18,30,32,35-36,41,44,48,53-54,70,74H,9-10,19-29,33-34H2,1-8H3,(H,62,73)(H,63,71)(H,64,72)/t36-,41+,44?,48?,53?,54?/m0/s1
• InChIKey: DNBSTGHYLSPCQN-MXOGVGMWSA-N
• XLogP: 5.94
• TPSA: 219.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.82
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide (CID 153454081) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide is C[C@H](NC(=O)C1C[C@@H](O)CN1C(=O)C(NC(=O)CN1CCN(CCCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)CC1)C(C)(C)C)c1ccc(-c2scnc2O)cc1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is DNBSTGHYLSPCQN-MXOGVGMWSA-N. The full InChI is InChI=1S/C57H76ClN11O7S/c1-36(37-11-13-38(14-12-37)47-51(74)61-35-77-47)62-50(73)44-29-41(70)33-69(44)52(75)48(55(2,3)4)63-46(71)34-67-23-21-65(22-24-67)19-9-10-20-66-25-27-68(28-26-66)45-18-16-40(32-60-45)49(72)64-53-56(5,6)54(57(53,7)8)76-42-17-15-39(31-59)43(58)30-42/h11-18,30,32,35-36,41,44,48,53-54,70,74H,9-10,19-29,33-34H2,1-8H3,(H,62,73)(H,63,71)(H,64,72)/t36-,41+,44?,48?,53?,54?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 1094.82 g/mol, XLogP of 5.94, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[4-[4-[2-[[1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]butyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153454081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).