4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C32H39ClN2O5 — CID 71585401

About 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71585401) has the molecular formula C32H39ClN2O5 and a molecular weight of 567.13 g/mol. Its IUPAC name is 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71585401
• Molecular Formula: C32H39ClN2O5
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.25
• IUPAC Name: 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H]2CCc3cc(Cl)ccc32)ccc1CCCN1C(=O)CCC1=O
• InChI: InChI=1S/C32H39ClN2O5/c1-40-29-17-22(6-7-23(29)3-2-16-35-30(36)14-15-31(35)37)20-34(19-21-4-8-24(9-5-21)32(38)39)28-13-10-25-18-26(33)11-12-27(25)28/h6-7,11-12,17-18,21,24,28H,2-5,8-10,13-16,19-20H2,1H3,(H,38,39)/t21?,24?,28-/m1/s1
• InChIKey: PHYKEKFBKMAHAX-KNFYQODVSA-N
• XLogP: 5.81
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71585401) is 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@@H]2CCc3cc(Cl)ccc32)ccc1CCCN1C(=O)CCC1=O.

What is the InChIKey of 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is PHYKEKFBKMAHAX-KNFYQODVSA-N. The full InChI is InChI=1S/C32H39ClN2O5/c1-40-29-17-22(6-7-23(29)3-2-16-35-30(36)14-15-31(35)37)20-34(19-21-4-8-24(9-5-21)32(38)39)28-13-10-25-18-26(33)11-12-27(25)28/h6-7,11-12,17-18,21,24,28H,2-5,8-10,13-16,19-20H2,1H3,(H,38,39)/t21?,24?,28-/m1/s1.

What are the key properties of 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 567.13 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71585401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).