[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid

C30H41N5O6S — CID 174206369

About [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid

[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid (PubChem CID 174206369) has the molecular formula C30H41N5O6S and a molecular weight of 599.75 g/mol. Its IUPAC name is [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid
• PubChem CID: 174206369
• Molecular Formula: C30H41N5O6S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.28
• IUPAC Name: [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CC(NC(=O)O)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H41N5O6S/c1-16(19-6-8-20(9-7-19)25-17(2)31-15-42-25)32-27(38)23-13-22(36)14-35(23)28(39)26(30(3,4)5)34-24(37)12-18-10-21(11-18)33-29(40)41/h6-9,15-16,18,21-23,26,33,36H,10-14H2,1-5H3,(H,32,38)(H,34,37)(H,40,41)/t16?,18?,21?,22-,23+,26?/m1/s1
• InChIKey: DAYHMTUGEDLSNS-FAVHKQHISA-N
• XLogP: 3.22
• TPSA: 160.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid?

The IUPAC name of [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid (CID 174206369) is [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid.

What is the SMILES notation for [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid?

The canonical SMILES for [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CC2CC(NC(=O)O)C2)C(C)(C)C)cc1.

What is the InChIKey of [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid?

The InChIKey is DAYHMTUGEDLSNS-FAVHKQHISA-N. The full InChI is InChI=1S/C30H41N5O6S/c1-16(19-6-8-20(9-7-19)25-17(2)31-15-42-25)32-27(38)23-13-22(36)14-35(23)28(39)26(30(3,4)5)34-24(37)12-18-10-21(11-18)33-29(40)41/h6-9,15-16,18,21-23,26,33,36H,10-14H2,1-5H3,(H,32,38)(H,34,37)(H,40,41)/t16?,18?,21?,22-,23+,26?/m1/s1.

What are the key properties of [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid?

[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid has a molecular weight of 599.75 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 174206369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).