tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate

C28H42N4O5S — CID 91217982

About tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 91217982) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 91217982
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C(=O)NCCCC(=O)N1CCSC1(C)C(=O)NC1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H42N4O5S/c1-19(31(6)26(36)37-27(2,3)4)24(34)29-16-10-15-23(33)32-17-18-38-28(32,5)25(35)30-22-14-9-12-20-11-7-8-13-21(20)22/h7-8,11,13,19,22H,9-10,12,14-18H2,1-6H3,(H,29,34)(H,30,35)
• InChIKey: JNHVSHPMWHCOPA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate (CID 91217982) is tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate is CC(C(=O)NCCCC(=O)N1CCSC1(C)C(=O)NC1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is JNHVSHPMWHCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-19(31(6)26(36)37-27(2,3)4)24(34)29-16-10-15-23(33)32-17-18-38-28(32,5)25(35)30-22-14-9-12-20-11-7-8-13-21(20)22/h7-8,11,13,19,22H,9-10,12,14-18H2,1-6H3,(H,29,34)(H,30,35).

What are the key properties of tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 546.73 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[1-[[4-[2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91217982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).