tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate

C37H55N5O7S — CID 156885592

About tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 156885592) has the molecular formula C37H55N5O7S and a molecular weight of 713.94 g/mol. Its IUPAC name is tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 156885592
• Molecular Formula: C37H55N5O7S
• Molecular Weight: 713.94 g/mol
• Exact Mass: 713.38
• IUPAC Name: tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(C)CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C37H55N5O7S/c1-23(25-10-12-26(13-11-25)30-24(2)38-22-50-30)39-32(45)28-18-27(43)19-42(28)33(46)31(35(3,4)5)40-29(44)20-48-21-37(9)14-16-41(17-15-37)34(47)49-36(6,7)8/h10-13,22-23,27-28,31,43H,14-21H2,1-9H3,(H,39,45)(H,40,44)/t23-,27+,28-,31+/m0/s1
• InChIKey: FTYAPHNFUGXYHG-GOGGMHKJSA-N
• XLogP: 4.84
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.94
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate (CID 156885592) is tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(C)CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate?

The InChIKey is FTYAPHNFUGXYHG-GOGGMHKJSA-N. The full InChI is InChI=1S/C37H55N5O7S/c1-23(25-10-12-26(13-11-25)30-24(2)38-22-50-30)39-32(45)28-18-27(43)19-42(28)33(46)31(35(3,4)5)40-29(44)20-48-21-37(9)14-16-41(17-15-37)34(47)49-36(6,7)8/h10-13,22-23,27-28,31,43H,14-21H2,1-9H3,(H,39,45)(H,40,44)/t23-,27+,28-,31+/m0/s1.

What are the key properties of tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate?

tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 713.94 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-oxoethoxy]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156885592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).