[(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

C24H36N6O4S — CID 177076339

About [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 177076339) has the molecular formula C24H36N6O4S and a molecular weight of 504.66 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• PubChem CID: 177076339
• Molecular Formula: C24H36N6O4S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.25
• IUPAC Name: [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate
• SMILES: CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc(N4CCCS4(=O)=O)cn3)n(C(C)(C)C)n2)C1
• InChI: InChI=1S/C24H36N6O4S/c1-16(2)26-23(31)34-19-9-7-17(13-19)20-14-22(30(28-20)24(3,4)5)27-21-10-8-18(15-25-21)29-11-6-12-35(29,32)33/h8,10,14-17,19H,6-7,9,11-13H2,1-5H3,(H,25,27)(H,26,31)/t17-,19+/m0/s1
• InChIKey: JONJJWIMTPXDAW-PKOBYXMFSA-N
• XLogP: 4.09
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The IUPAC name of [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 177076339) is [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ccc(N4CCCS4(=O)=O)cn3)n(C(C)(C)C)n2)C1.

What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

The InChIKey is JONJJWIMTPXDAW-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H36N6O4S/c1-16(2)26-23(31)34-19-9-7-17(13-19)20-14-22(30(28-20)24(3,4)5)27-21-10-8-18(15-25-21)29-11-6-12-35(29,32)33/h8,10,14-17,19H,6-7,9,11-13H2,1-5H3,(H,25,27)(H,26,31)/t17-,19+/m0/s1.

What are the key properties of [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate?

[(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 504.66 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[1-tert-butyl-5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]pyrazol-3-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 177076339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).