tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid

C28H34ClN3O6 — CID 118482776

About tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid

tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid (PubChem CID 118482776) has the molecular formula C28H34ClN3O6 and a molecular weight of 544.05 g/mol. Its IUPAC name is tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
• PubChem CID: 118482776
• Molecular Formula: C28H34ClN3O6
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.21
• IUPAC Name: tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
• SMILES: CC(C)(C)N(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1C2=CC=CC2=CCC1(O)O)C(=O)O
• InChI: InChI=1S/C28H34ClN3O6/c1-27(2,3)32(26(35)36)16-18-9-10-20(29)14-19(18)15-30-24(33)22-8-5-13-31(22)25(34)23-21-7-4-6-17(21)11-12-28(23,37)38/h4,6-7,9-11,14,22-23,37-38H,5,8,12-13,15-16H2,1-3H3,(H,30,33)(H,35,36)/t22-,23?/m0/s1
• InChIKey: XLZUWVYIHGCIQC-NQCNTLBGSA-N
• XLogP: 3.35
• TPSA: 130.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid (CID 118482776) is tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1C2=CC=CC2=CCC1(O)O)C(=O)O.

What is the InChIKey of tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?

The InChIKey is XLZUWVYIHGCIQC-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H34ClN3O6/c1-27(2,3)32(26(35)36)16-18-9-10-20(29)14-19(18)15-30-24(33)22-8-5-13-31(22)25(34)23-21-7-4-6-17(21)11-12-28(23,37)38/h4,6-7,9-11,14,22-23,37-38H,5,8,12-13,15-16H2,1-3H3,(H,30,33)(H,35,36)/t22-,23?/m0/s1.

What are the key properties of tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?

tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid has a molecular weight of 544.05 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 118482776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).