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

C23H27N5O7 — CID 176998005

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

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate (PubChem CID 176998005) has the molecular formula C23H27N5O7 and a molecular weight of 485.50 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-[(2S)-1-cyanopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate
• PubChem CID: 176998005
• Molecular Formula: C23H27N5O7
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.19
• IUPAC Name: [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate
• SMILES: COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC#N)C3)[nH]n2)c1
• InChI: InChI=1S/C23H27N5O7/c1-13(5-6-24)25-23(32)35-15-4-3-14(7-15)18-10-21(28-27-18)26-22(31)12-34-20-9-16(33-2)8-19(30)17(20)11-29/h8-11,13-15,30H,3-5,7,12H2,1-2H3,(H,25,32)(H2,26,27,28,31)/t13-,14-,15+/m0/s1
• InChIKey: YCLJGIHLYNTYFD-SOUVJXGZSA-N
• XLogP: 2.62
• TPSA: 175.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.50
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-[(2S)-1-cyanopropan-2-yl]carbamate?

The IUPAC name of [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate (CID 176998005) is [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]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-[(2S)-1-cyanopropan-2-yl]carbamate?

The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate is COc1cc(O)c(C=O)c(OCC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC#N)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-[(2S)-1-cyanopropan-2-yl]carbamate?

The InChIKey is YCLJGIHLYNTYFD-SOUVJXGZSA-N. The full InChI is InChI=1S/C23H27N5O7/c1-13(5-6-24)25-23(32)35-15-4-3-14(7-15)18-10-21(28-27-18)26-22(31)12-34-20-9-16(33-2)8-19(30)17(20)11-29/h8-11,13-15,30H,3-5,7,12H2,1-2H3,(H,25,32)(H2,26,27,28,31)/t13-,14-,15+/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-[(2S)-1-cyanopropan-2-yl]carbamate?

[(1R,3S)-3-[3-[[2-(2-formyl-3-hydroxy-5-methoxyphenoxy)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-cyanopropan-2-yl]carbamate has a molecular weight of 485.50 g/mol, XLogP of 2.62, 10 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-[(2S)-1-cyanopropan-2-yl]carbamate is sourced from PubChem (CID 176998005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).