methyl 2-[4-[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]piperazin-1-yl]acetate

C32H46N6O6S — CID 162482420

About methyl 2-[4-[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]piperazin-1-yl]acetate

methyl 2-[4-[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]piperazin-1-yl]acetate (PubChem CID 162482420) has the molecular formula C32H46N6O6S and a molecular weight of 642.82 g/mol. Its IUPAC name is methyl 2-[4-[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]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[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]piperazin-1-yl]acetate
• PubChem CID: 162482420
• Molecular Formula: C32H46N6O6S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.32
• IUPAC Name: methyl 2-[4-[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]piperazin-1-yl]acetate
• SMILES: COC(=O)CN1CCN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
• InChI: InChI=1S/C32H46N6O6S/c1-20(22-7-9-23(10-8-22)28-21(2)33-19-45-28)34-30(42)25-15-24(39)16-38(25)31(43)29(32(3,4)5)35-26(40)17-36-11-13-37(14-12-36)18-27(41)44-6/h7-10,19-20,24-25,29,39H,11-18H2,1-6H3,(H,34,42)(H,35,40)/t20-,24+,25-,29+/m0/s1
• InChIKey: MKRNWFJITFXMQQ-WEORHZHFSA-N
• XLogP: 1.58
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[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]piperazin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[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]piperazin-1-yl]acetate (CID 162482420) is methyl 2-[4-[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]piperazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[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]piperazin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[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]piperazin-1-yl]acetate is COC(=O)CN1CCN(CC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1.

What is the InChIKey of methyl 2-[4-[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]piperazin-1-yl]acetate?

The InChIKey is MKRNWFJITFXMQQ-WEORHZHFSA-N. The full InChI is InChI=1S/C32H46N6O6S/c1-20(22-7-9-23(10-8-22)28-21(2)33-19-45-28)34-30(42)25-15-24(39)16-38(25)31(43)29(32(3,4)5)35-26(40)17-36-11-13-37(14-12-36)18-27(41)44-6/h7-10,19-20,24-25,29,39H,11-18H2,1-6H3,(H,34,42)(H,35,40)/t20-,24+,25-,29+/m0/s1.

What are the key properties of methyl 2-[4-[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]piperazin-1-yl]acetate?

methyl 2-[4-[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]piperazin-1-yl]acetate has a molecular weight of 642.82 g/mol, XLogP of 1.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[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]piperazin-1-yl]acetate is sourced from PubChem (CID 162482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).