[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate

C54H69ClN8O8S — CID 164785079

About [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate (PubChem CID 164785079) has the molecular formula C54H69ClN8O8S and a molecular weight of 1025.71 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate
• PubChem CID: 164785079
• Molecular Formula: C54H69ClN8O8S
• Molecular Weight: 1025.71 g/mol
• Exact Mass: 1024.46
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)CN)CN2C(=O)[C@@H](NC(=O)COCCCCCNc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H69ClN8O8S/c1-32(34-13-15-35(16-14-34)45-33(2)59-31-72-45)60-48(67)42-26-40(70-44(65)28-57)29-63(42)49(68)46(52(3,4)5)61-43(64)30-69-24-12-10-11-23-58-38-20-17-36(18-21-38)47(66)62-50-53(6,7)51(54(50,8)9)71-39-22-19-37(27-56)41(55)25-39/h13-22,25,31-32,40,42,46,50-51,58H,10-12,23-24,26,28-30,57H2,1-9H3,(H,60,67)(H,61,64)(H,62,66)/t32-,40+,42-,46+,50?,51?/m0/s1
• InChIKey: VCERDOHHQGJUIY-CPAWULAKSA-N
• XLogP: 7.73
• TPSA: 227.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.71
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate (CID 164785079) is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)CN)CN2C(=O)[C@@H](NC(=O)COCCCCCNc2ccc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate?

The InChIKey is VCERDOHHQGJUIY-CPAWULAKSA-N. The full InChI is InChI=1S/C54H69ClN8O8S/c1-32(34-13-15-35(16-14-34)45-33(2)59-31-72-45)60-48(67)42-26-40(70-44(65)28-57)29-63(42)49(68)46(52(3,4)5)61-43(64)30-69-24-12-10-11-23-58-38-20-17-36(18-21-38)47(66)62-50-53(6,7)51(54(50,8)9)71-39-22-19-37(27-56)41(55)25-39/h13-22,25,31-32,40,42,46,50-51,58H,10-12,23-24,26,28-30,57H2,1-9H3,(H,60,67)(H,61,64)(H,62,66)/t32-,40+,42-,46+,50?,51?/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate?

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate has a molecular weight of 1025.71 g/mol, XLogP of 7.73, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 2-aminoacetate is sourced from PubChem (CID 164785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).