tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C35H46N6O7 — CID 20711394

About tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 20711394) has the molecular formula C35H46N6O7 and a molecular weight of 662.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 20711394
• Molecular Formula: C35H46N6O7
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.34
• IUPAC Name: tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(C(C(=O)N2CCCC2)n2cc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cn2)cc1
• InChI: InChI=1S/C35H46N6O7/c1-34(2,3)48-33(45)39-35(4,5)32(44)38-28(23-47-22-24-12-8-7-9-13-24)30(42)37-26-20-36-41(21-26)29(31(43)40-18-10-11-19-40)25-14-16-27(46-6)17-15-25/h7-9,12-17,20-21,28-29H,10-11,18-19,22-23H2,1-6H3,(H,37,42)(H,38,44)(H,39,45)
• InChIKey: AGTDYTHJXJNJSW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 153.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 20711394) is tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1ccc(C(C(=O)N2CCCC2)n2cc(NC(=O)C(COCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cn2)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is AGTDYTHJXJNJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O7/c1-34(2,3)48-33(45)39-35(4,5)32(44)38-28(23-47-22-24-12-8-7-9-13-24)30(42)37-26-20-36-41(21-26)29(31(43)40-18-10-11-19-40)25-14-16-27(46-6)17-15-25/h7-9,12-17,20-21,28-29H,10-11,18-19,22-23H2,1-6H3,(H,37,42)(H,38,44)(H,39,45).

What are the key properties of tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 4.05, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20711394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).