propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate

C29H38N6O6S — CID 137288680

About propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate

propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate (PubChem CID 137288680) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate
• PubChem CID: 137288680
• Molecular Formula: C29H38N6O6S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.26
• IUPAC Name: propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate
• SMILES: C=NCC[C@@]1(n2nc(Nc3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)c3c(=O)[nH]ccc32)CC[C@@H](C(=O)OC(C)C)OC1
• InChI: InChI=1S/C29H38N6O6S/c1-18(2)41-27(37)22-9-11-29(17-40-22,12-14-30-6)35-21-10-13-31-26(36)24(21)25(33-35)32-20-7-8-23-19(15-20)16-34(28(3,4)5)42(23,38)39/h7-8,10,13,15,18,22H,6,9,11-12,14,16-17H2,1-5H3,(H,31,36)(H,32,33)/t22-,29-/m0/s1
• InChIKey: UKOLXOVYNJVPLV-ZTOMLWHTSA-N
• XLogP: 3.69
• TPSA: 147.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate?

The IUPAC name of propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate (CID 137288680) is propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate.

What is the SMILES notation for propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate?

The canonical SMILES for propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate is C=NCC[C@@]1(n2nc(Nc3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)c3c(=O)[nH]ccc32)CC[C@@H](C(=O)OC(C)C)OC1.

What is the InChIKey of propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate?

The InChIKey is UKOLXOVYNJVPLV-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-18(2)41-27(37)22-9-11-29(17-40-22,12-14-30-6)35-21-10-13-31-26(36)24(21)25(33-35)32-20-7-8-23-19(15-20)16-34(28(3,4)5)42(23,38)39/h7-8,10,13,15,18,22H,6,9,11-12,14,16-17H2,1-5H3,(H,31,36)(H,32,33)/t22-,29-/m0/s1.

What are the key properties of propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate?

propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate has a molecular weight of 598.73 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,5S)-5-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-5-[2-(methylideneamino)ethyl]oxane-2-carboxylate is sourced from PubChem (CID 137288680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).