(4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide

C53H68ClN7O8S — CID 167094116

About (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide

(4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 167094116) has the molecular formula C53H68ClN7O8S and a molecular weight of 998.69 g/mol. Its IUPAC name is (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
• PubChem CID: 167094116
• Molecular Formula: C53H68ClN7O8S
• Molecular Weight: 998.69 g/mol
• Exact Mass: 997.45
• IUPAC Name: (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide
• SMILES: CNCC(NC(=O)N1C[C@@H](O)CC1C(=O)[C@@H](NC(=O)COCCCCCOc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
• InChI: InChI=1S/C53H68ClN7O8S/c1-32-45(70-31-57-32)34-15-13-33(14-16-34)41(28-56-9)58-50(66)61-29-37(62)25-42(61)44(64)46(51(2,3)4)59-43(63)30-67-23-11-10-12-24-68-38-20-17-35(18-21-38)47(65)60-48-52(5,6)49(53(48,7)8)69-39-22-19-36(27-55)40(54)26-39/h13-22,26,31,37,41-42,46,48-49,56,62H,10-12,23-25,28-30H2,1-9H3,(H,58,66)(H,59,63)(H,60,65)/t37-,41?,42?,46+,48?,49?/m0/s1
• InChIKey: VINCKRYPZYUVII-YTGSRPBPSA-N
• XLogP: 8.03
• TPSA: 204.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.69
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?

The IUPAC name of (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide (CID 167094116) is (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?

The canonical SMILES for (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide is CNCC(NC(=O)N1C[C@@H](O)CC1C(=O)[C@@H](NC(=O)COCCCCCOc1ccc(C(=O)NC2C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(C)(C)C)c1ccc(-c2scnc2C)cc1.

What is the InChIKey of (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?

The InChIKey is VINCKRYPZYUVII-YTGSRPBPSA-N. The full InChI is InChI=1S/C53H68ClN7O8S/c1-32-45(70-31-57-32)34-15-13-33(14-16-34)41(28-56-9)58-50(66)61-29-37(62)25-42(61)44(64)46(51(2,3)4)59-43(63)30-67-23-11-10-12-24-68-38-20-17-35(18-21-38)47(65)60-48-52(5,6)49(53(48,7)8)69-39-22-19-36(27-55)40(54)26-39/h13-22,26,31,37,41-42,46,48-49,56,62H,10-12,23-25,28-30H2,1-9H3,(H,58,66)(H,59,63)(H,60,65)/t37-,41?,42?,46+,48?,49?/m0/s1.

What are the key properties of (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide?

(4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 998.69 g/mol, XLogP of 8.03, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167094116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).