2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid

C31H42N6O6S — CID 166682046

About 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid

2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid (PubChem CID 166682046) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid
• PubChem CID: 166682046
• Molecular Formula: C31H42N6O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.29
• IUPAC Name: 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CC3(CN(CC(=O)O)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H42N6O6S/c1-19-26(44-18-33-19)21-7-5-20(6-8-21)10-32-28(42)23-9-22(38)11-37(23)29(43)27(30(2,3)4)34-24(39)12-35-14-31(15-35)16-36(17-31)13-25(40)41/h5-8,18,22-23,27,38H,9-17H2,1-4H3,(H,32,42)(H,34,39)(H,40,41)/t22-,23+,27?/m1/s1
• InChIKey: NIHZTLPCQCURMX-ASPAYWPZSA-N
• XLogP: 0.93
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid?

The IUPAC name of 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid (CID 166682046) is 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid?

The canonical SMILES for 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CN2CC3(CN(CC(=O)O)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid?

The InChIKey is NIHZTLPCQCURMX-ASPAYWPZSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-19-26(44-18-33-19)21-7-5-20(6-8-21)10-32-28(42)23-9-22(38)11-37(23)29(43)27(30(2,3)4)34-24(39)12-35-14-31(15-35)16-36(17-31)13-25(40)41/h5-8,18,22-23,27,38H,9-17H2,1-4H3,(H,32,42)(H,34,39)(H,40,41)/t22-,23+,27?/m1/s1.

What are the key properties of 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid?

2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid has a molecular weight of 626.78 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-2,6-diazaspiro[3.3]heptan-2-yl]acetic acid is sourced from PubChem (CID 166682046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).