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

C52H66ClN9O8S — CID 146399041

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 146399041) has the molecular formula C52H66ClN9O8S and a molecular weight of 1012.67 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146399041
• Molecular Formula: C52H66ClN9O8S
• Molecular Weight: 1012.67 g/mol
• Exact Mass: 1011.44
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CO)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H66ClN9O8S/c1-31-43(71-30-56-31)33-11-9-32(10-12-33)39(28-63)57-46(67)40-23-36(64)27-62(40)47(68)44(50(2,3)4)58-42(65)29-69-22-21-60-17-19-61(20-18-60)41-16-14-35(26-55-41)45(66)59-48-51(5,6)49(52(48,7)8)70-37-15-13-34(25-54)38(53)24-37/h9-16,24,26,30,36,39-40,44,48-49,63-64H,17-23,27-29H2,1-8H3,(H,57,67)(H,58,65)(H,59,66)/t36-,39?,40?,44-,48?,49?/m1/s1
• InChIKey: OZXZQGBSQZPSCS-UGQQVQEMSA-N
• XLogP: 5.13
• TPSA: 222.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (CID 146399041) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]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-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc(C(CO)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(c3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cn3)CC2)C(C)(C)C)cc1.

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

The InChIKey is OZXZQGBSQZPSCS-UGQQVQEMSA-N. The full InChI is InChI=1S/C52H66ClN9O8S/c1-31-43(71-30-56-31)33-11-9-32(10-12-33)39(28-63)57-46(67)40-23-36(64)27-62(40)47(68)44(50(2,3)4)58-42(65)29-69-22-21-60-17-19-61(20-18-60)41-16-14-35(26-55-41)45(66)59-48-51(5,6)49(52(48,7)8)70-37-15-13-34(25-54)38(53)24-37/h9-16,24,26,30,36,39-40,44,48-49,63-64H,17-23,27-29H2,1-8H3,(H,57,67)(H,58,65)(H,59,66)/t36-,39?,40?,44-,48?,49?/m1/s1.

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 1012.67 g/mol, XLogP of 5.13, 17 rotatable bonds, 5 hydrogen bond donors, and 14 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-[2-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146399041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).