6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide

C54H68ClN9O7S — CID 153454028

About 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide

6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 153454028) has the molecular formula C54H68ClN9O7S and a molecular weight of 1022.71 g/mol. Its IUPAC name is 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 153454028
• Molecular Formula: C54H68ClN9O7S
• Molecular Weight: 1022.71 g/mol
• Exact Mass: 1021.47
• IUPAC Name: 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@](C)(O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N(C(=O)COC2CC(N3CCN(c4ccc(C(N)=O)cn4)CC3)C2)C2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C54H68ClN9O7S/c1-32-44(72-31-59-32)33-12-16-36(17-13-33)54(9,69)60-47(67)41-11-10-20-63(41)48(68)45(51(2,3)4)64(49-52(5,6)50(53(49,7)8)71-38-18-14-34(28-56)40(55)27-38)43(65)30-70-39-25-37(26-39)61-21-23-62(24-22-61)42-19-15-35(29-58-42)46(57)66/h12-19,27,29,31,37,39,41,45,49-50,69H,10-11,20-26,30H2,1-9H3,(H2,57,66)(H,60,67)/t37?,39?,41-,45+,49?,50?,54-/m0/s1
• InChIKey: SIXIJDRYHVNKFL-DYVCNYHPSA-N
• XLogP: 6.91
• TPSA: 207.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.71
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide (CID 153454028) is 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide is Cc1ncsc1-c1ccc([C@](C)(O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N(C(=O)COC2CC(N3CCN(c4ccc(C(N)=O)cn4)CC3)C2)C2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)C(C)(C)C)cc1.

What is the InChIKey of 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is SIXIJDRYHVNKFL-DYVCNYHPSA-N. The full InChI is InChI=1S/C54H68ClN9O7S/c1-32-44(72-31-59-32)33-12-16-36(17-13-33)54(9,69)60-47(67)41-11-10-20-63(41)48(68)45(51(2,3)4)64(49-52(5,6)50(53(49,7)8)71-38-18-14-34(28-56)40(55)27-38)43(65)30-70-39-25-37(26-39)61-21-23-62(24-22-61)42-19-15-35(29-58-42)46(57)66/h12-19,27,29,31,37,39,41,45,49-50,69H,10-11,20-26,30H2,1-9H3,(H2,57,66)(H,60,67)/t37?,39?,41-,45+,49?,50?,54-/m0/s1.

What are the key properties of 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide?

6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 1022.71 g/mol, XLogP of 6.91, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[(2S)-1-[(2S)-2-[[(1S)-1-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]cyclobutyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153454028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).