2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid

C37H55N7O6S — CID 170976633

About 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid (PubChem CID 170976633) has the molecular formula C37H55N7O6S and a molecular weight of 725.96 g/mol. Its IUPAC name is 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 170976633
• Molecular Formula: C37H55N7O6S
• Molecular Weight: 725.96 g/mol
• Exact Mass: 725.39
• IUPAC Name: 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(CC3CCN(CC(=O)O)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C37H55N7O6S/c1-24(27-6-8-28(9-7-27)33-25(2)38-23-51-33)39-35(49)30-18-29(45)20-44(30)36(50)34(37(3,4)5)40-31(46)21-43-16-14-42(15-17-43)19-26-10-12-41(13-11-26)22-32(47)48/h6-9,23-24,26,29-30,34,45H,10-22H2,1-5H3,(H,39,49)(H,40,46)(H,47,48)/t24-,29+,30?,34+/m0/s1
• InChIKey: ZJNNLINPTSKYHQ-KXSZTXSWSA-N
• XLogP: 2.20
• TPSA: 158.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.96
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid (CID 170976633) is 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(CC3CCN(CC(=O)O)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid?

The InChIKey is ZJNNLINPTSKYHQ-KXSZTXSWSA-N. The full InChI is InChI=1S/C37H55N7O6S/c1-24(27-6-8-28(9-7-27)33-25(2)38-23-51-33)39-35(49)30-18-29(45)20-44(30)36(50)34(37(3,4)5)40-31(46)21-43-16-14-42(15-17-43)19-26-10-12-41(13-11-26)22-32(47)48/h6-9,23-24,26,29-30,34,45H,10-22H2,1-5H3,(H,39,49)(H,40,46)(H,47,48)/t24-,29+,30?,34+/m0/s1.

What are the key properties of 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid?

2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid has a molecular weight of 725.96 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[[(2S)-1-[(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]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170976633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).