tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate

C37H55N5O7S — CID 169000491

About tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate (PubChem CID 169000491) 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)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate
• PubChem CID: 169000491
• Molecular Formula: C37H55N5O7S
• Molecular Weight: 713.94 g/mol
• Exact Mass: 713.38
• IUPAC Name: tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate
• SMILES: CCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2CCN(C(=O)OC(C)(C)C)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C37H55N5O7S/c1-9-28-31(50-22-38-28)26-12-10-25(11-13-26)23(2)39-33(45)29-18-27(43)19-42(29)34(46)32(36(3,4)5)40-30(44)21-48-20-24-14-16-41(17-15-24)35(47)49-37(6,7)8/h10-13,22-24,27,29,32,43H,9,14-21H2,1-8H3,(H,39,45)(H,40,44)/t23-,27+,29-,32+/m0/s1
• InChIKey: HSWHAQGNWJWCPO-WXPRHEGCSA-N
• XLogP: 4.71
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.94
LogP ≤ 5	4.71
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)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate (CID 169000491) is tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate is CCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2CCN(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)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?

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

What are the key properties of tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 713.94 g/mol, XLogP of 4.71, 11 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)-2-[[(1S)-1-[4-(4-ethyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169000491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).