tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C35H48N4O6 — CID 70222984

About tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 70222984) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 70222984
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(NC(=O)CO)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2ccccc21
• InChI: InChI=1S/C35H48N4O6/c1-24-29-11-6-7-12-30(29)39(18-9-19-44-5)33(24)26-10-8-17-38(22-26)32(42)21-28(37-34(43)45-35(2,3)4)20-25-13-15-27(16-14-25)36-31(41)23-40/h6-7,11-16,26,28,40H,8-10,17-23H2,1-5H3,(H,36,41)(H,37,43)/t26?,28-/m1/s1
• InChIKey: VEGGUOMWOQXZES-SVNIRARHSA-N
• XLogP: 5.15
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 70222984) is tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(NC(=O)CO)cc3)NC(=O)OC(C)(C)C)C2)c(C)c2ccccc21.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is VEGGUOMWOQXZES-SVNIRARHSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-24-29-11-6-7-12-30(29)39(18-9-19-44-5)33(24)26-10-8-17-38(22-26)32(42)21-28(37-34(43)45-35(2,3)4)20-25-13-15-27(16-14-25)36-31(41)23-40/h6-7,11-16,26,28,40H,8-10,17-23H2,1-5H3,(H,36,41)(H,37,43)/t26?,28-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 620.79 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[(2-hydroxyacetyl)amino]phenyl]-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).