tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C30H44N4O6 — CID 142730522

About tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142730522) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 142730522
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CC2CCCCC2C1
• InChI: InChI=1S/C30H44N4O6/c1-19(31-27(37)25-10-7-15-34(25)29(39)40-30(2,3)4)26(36)32-24(16-20-11-13-23(35)14-12-20)28(38)33-17-21-8-5-6-9-22(21)18-33/h11-14,19,21-22,24-25,35H,5-10,15-18H2,1-4H3,(H,31,37)(H,32,36)
• InChIKey: YSYWXKIXIWMJKQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 142730522) is tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CC2CCCCC2C1.

What is the InChIKey of tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is YSYWXKIXIWMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-19(31-27(37)25-10-7-15-34(25)29(39)40-30(2,3)4)26(36)32-24(16-20-11-13-23(35)14-12-20)28(38)33-17-21-8-5-6-9-22(21)18-33/h11-14,19,21-22,24-25,35H,5-10,15-18H2,1-4H3,(H,31,37)(H,32,36).

What are the key properties of tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 556.70 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[[1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142730522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).