tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C35H42N4O6 — CID 139781047

About tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 139781047) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 139781047
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCc2ccc(NC(=O)c3ccccc3)cc2C1
• InChI: InChI=1S/C35H42N4O6/c1-34(2,3)45-33(43)38-35(4,5)32(42)37-29(23-44-22-24-12-8-6-9-13-24)31(41)39-19-18-25-16-17-28(20-27(25)21-39)36-30(40)26-14-10-7-11-15-26/h6-17,20,29H,18-19,21-23H2,1-5H3,(H,36,40)(H,37,42)(H,38,43)/t29-/m1/s1
• InChIKey: CDMOMHPFQSRDQU-GDLZYMKVSA-N
• XLogP: 4.83
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 139781047) is tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCc2ccc(NC(=O)c3ccccc3)cc2C1.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is CDMOMHPFQSRDQU-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-34(2,3)45-33(43)38-35(4,5)32(42)37-29(23-44-22-24-12-8-6-9-13-24)31(41)39-19-18-25-16-17-28(20-27(25)21-39)36-30(40)26-14-10-7-11-15-26/h6-17,20,29H,18-19,21-23H2,1-5H3,(H,36,40)(H,37,42)(H,38,43)/t29-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 614.74 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-(7-benzamido-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139781047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).