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

C26H36N4O7S — CID 87385672

IUPACtert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)c(N2CCC(NC(=O)CCCCNC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C26H36N4O7S/c1-26(2,3)37-24(33)27-10-7-6-8-22(31)28-17-9-11-30(15-17)18-14-20(36-5)19(35-4)12-16(18)13-21-23(32)29-25(34)38-21/h12-14,17H,6-11,15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32,34)/b21-13+
InChIKeySGYCJXIZCABXOB-FYJGNVAPSA-N
MW548.66 g/mol
LogP3.42
Rot. Bonds10

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

tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate (PubChem CID 87385672) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate
PubChem CID87385672
Molecular FormulaC26H36N4O7S
Molecular Weight548.66 g/mol
Exact Mass548.23
IUPAC Nametert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)c(N2CCC(NC(=O)CCCCNC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C26H36N4O7S/c1-26(2,3)37-24(33)27-10-7-6-8-22(31)28-17-9-11-30(15-17)18-14-20(36-5)19(35-4)12-16(18)13-21-23(32)29-25(34)38-21/h12-14,17H,6-11,15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32,34)/b21-13+
InChIKeySGYCJXIZCABXOB-FYJGNVAPSA-N
XLogP3.42
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate (CID 87385672) is tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate is COc1cc(/C=C2/SC(=O)NC2=O)c(N2CCC(NC(=O)CCCCNC(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate?
The InChIKey is SGYCJXIZCABXOB-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-26(2,3)37-24(33)27-10-7-6-8-22(31)28-17-9-11-30(15-17)18-14-20(36-5)19(35-4)12-16(18)13-21-23(32)29-25(34)38-21/h12-14,17H,6-11,15H2,1-5H3,(H,27,33)(H,28,31)(H,29,32,34)/b21-13+.
What are the key properties of tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate?
tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 548.66 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 87385672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).