tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C30H38N2O6 — CID 59838264

About tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 59838264) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59838264
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1Cc1c(CCCO)oc2ccccc12
• InChI: InChI=1S/C30H38N2O6/c1-30(2,3)38-29(36)31-25(18-20-12-14-22(34)15-13-20)28(35)32-16-6-8-21(32)19-24-23-9-4-5-10-26(23)37-27(24)11-7-17-33/h4-5,9-10,12-15,21,25,33-34H,6-8,11,16-19H2,1-3H3,(H,31,36)/t21-,25-/m0/s1
• InChIKey: FLJZAODUOCZXSE-OFVILXPXSA-N
• XLogP: 4.73
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 59838264) is tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1Cc1c(CCCO)oc2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FLJZAODUOCZXSE-OFVILXPXSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-30(2,3)38-29(36)31-25(18-20-12-14-22(34)15-13-20)28(35)32-16-6-8-21(32)19-24-23-9-4-5-10-26(23)37-27(24)11-7-17-33/h4-5,9-10,12-15,21,25,33-34H,6-8,11,16-19H2,1-3H3,(H,31,36)/t21-,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 522.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59838264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).