tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate

C25H36N4O6S — CID 91157335

About tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate

tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate (PubChem CID 91157335) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate
• PubChem CID: 91157335
• Molecular Formula: C25H36N4O6S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.24
• IUPAC Name: tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate
• SMILES: COc1cc(C=C2SC(=O)NC2=O)c(N2CCC(CNCCCNC(=O)OC(C)(C)C)C2)cc1OC
• InChI: InChI=1S/C25H36N4O6S/c1-25(2,3)35-23(31)27-9-6-8-26-14-16-7-10-29(15-16)18-13-20(34-5)19(33-4)11-17(18)12-21-22(30)28-24(32)36-21/h11-13,16,26H,6-10,14-15H2,1-5H3,(H,27,31)(H,28,30,32)
• InChIKey: MFKYTVCQJAHNOZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate (CID 91157335) is tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate is COc1cc(C=C2SC(=O)NC2=O)c(N2CCC(CNCCCNC(=O)OC(C)(C)C)C2)cc1OC.

What is the InChIKey of tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate?

The InChIKey is MFKYTVCQJAHNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-25(2,3)35-23(31)27-9-6-8-26-14-16-7-10-29(15-16)18-13-20(34-5)19(33-4)11-17(18)12-21-22(30)28-24(32)36-21/h11-13,16,26H,6-10,14-15H2,1-5H3,(H,27,31)(H,28,30,32).

What are the key properties of tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate?

tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate has a molecular weight of 520.65 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 91157335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).