2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

C32H44N4O6S — CID 164864224

About 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 164864224) has the molecular formula C32H44N4O6S and a molecular weight of 612.79 g/mol. Its IUPAC name is 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 164864224
• Molecular Formula: C32H44N4O6S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.30
• IUPAC Name: 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C32H44N4O6S/c1-19(21-8-10-22(11-9-21)27-20(2)33-18-43-27)34-29(41)24-14-23(37)17-36(24)30(42)28(31(3,4)5)35-25(38)15-32(16-26(39)40)12-6-7-13-32/h8-11,18-19,23-24,28,37H,6-7,12-17H2,1-5H3,(H,34,41)(H,35,38)(H,39,40)/t19-,23+,24-,28+/m0/s1
• InChIKey: LYNLQGBTKMCZKA-SHBPGGQBSA-N
• XLogP: 4.21
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid (CID 164864224) is 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid.

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

The canonical SMILES for 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2(CC(=O)O)CCCC2)C(C)(C)C)cc1.

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

The InChIKey is LYNLQGBTKMCZKA-SHBPGGQBSA-N. The full InChI is InChI=1S/C32H44N4O6S/c1-19(21-8-10-22(11-9-21)27-20(2)33-18-43-27)34-29(41)24-14-23(37)17-36(24)30(42)28(31(3,4)5)35-25(38)15-32(16-26(39)40)12-6-7-13-32/h8-11,18-19,23-24,28,37H,6-7,12-17H2,1-5H3,(H,34,41)(H,35,38)(H,39,40)/t19-,23+,24-,28+/m0/s1.

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

2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 612.79 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 164864224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).