[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate

C24H27N5O7 — CID 176998760

About [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate (PubChem CID 176998760) has the molecular formula C24H27N5O7 and a molecular weight of 497.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate
• PubChem CID: 176998760
• Molecular Formula: C24H27N5O7
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.19
• IUPAC Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate
• SMILES: COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4CC(C#N)C4)C3)[nH]n2)c1
• InChI: InChI=1S/C24H27N5O7/c1-34-17-7-20(31)18(11-30)21(8-17)35-12-23(32)27-22-9-19(28-29-22)14-2-3-16(6-14)36-24(33)26-15-4-13(5-15)10-25/h7-9,11,13-16,31H,2-6,12H2,1H3,(H,26,33)(H2,27,28,29,32)/t13?,14-,15?,16+/m0/s1
• InChIKey: WLXYEHWBNJGFJB-BHDPWAOGSA-N
• XLogP: 2.62
• TPSA: 175.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate (CID 176998760) is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate.

What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate is COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4CC(C#N)C4)C3)[nH]n2)c1.

What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate?

The InChIKey is WLXYEHWBNJGFJB-BHDPWAOGSA-N. The full InChI is InChI=1S/C24H27N5O7/c1-34-17-7-20(31)18(11-30)21(8-17)35-12-23(32)27-22-9-19(28-29-22)14-2-3-16(6-14)36-24(33)26-15-4-13(5-15)10-25/h7-9,11,13-16,31H,2-6,12H2,1H3,(H,26,33)(H2,27,28,29,32)/t13?,14-,15?,16+/m0/s1.

What are the key properties of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate?

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate has a molecular weight of 497.51 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-cyanocyclobutyl)carbamate is sourced from PubChem (CID 176998760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).