tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C23H35N5O7S — CID 67506881

About tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506881) has the molecular formula C23H35N5O7S and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
• PubChem CID: 67506881
• Molecular Formula: C23H35N5O7S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.23
• IUPAC Name: tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
• SMILES: COC(=O)Cn1nc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)oc1=O
• InChI: InChI=1S/C23H35N5O7S/c1-23(2,3)35-21(31)27-12-16(11-17(27)20(30)26-9-10-36-14-26)25-7-5-15(6-8-25)19-24-28(22(32)34-19)13-18(29)33-4/h15-17H,5-14H2,1-4H3/t16-,17-/m0/s1
• InChIKey: PKIAGCPSIPJLRR-IRXDYDNUSA-N
• XLogP: 1.10
• TPSA: 127.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506881) is tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is COC(=O)Cn1nc(C2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(C(=O)OC(C)(C)C)C3)CC2)oc1=O.

What is the InChIKey of tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

The InChIKey is PKIAGCPSIPJLRR-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H35N5O7S/c1-23(2,3)35-21(31)27-12-16(11-17(27)20(30)26-9-10-36-14-26)25-7-5-15(6-8-25)19-24-28(22(32)34-19)13-18(29)33-4/h15-17H,5-14H2,1-4H3/t16-,17-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).