tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C39H57N5O7 — CID 168750564

About tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 168750564) has the molecular formula C39H57N5O7 and a molecular weight of 707.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 168750564
• Molecular Formula: C39H57N5O7
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCN)ccc2C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H57N5O7/c1-25(43(8)37(48)51-39(5,6)7)34(45)42-33(38(2,3)4)36(47)44-24-28-22-29(50-21-20-49-19-18-40)17-16-27(28)23-32(44)35(46)41-31-15-11-13-26-12-9-10-14-30(26)31/h9-10,12,14,16-17,22,25,31-33H,11,13,15,18-21,23-24,40H2,1-8H3,(H,41,46)(H,42,45)/t25-,31-,32-,33+/m0/s1
• InChIKey: ADXNOIJYGAWAAN-VDXHMTHHSA-N
• XLogP: 4.27
• TPSA: 152.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 168750564) is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCN)ccc2C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ADXNOIJYGAWAAN-VDXHMTHHSA-N. The full InChI is InChI=1S/C39H57N5O7/c1-25(43(8)37(48)51-39(5,6)7)34(45)42-33(38(2,3)4)36(47)44-24-28-22-29(50-21-20-49-19-18-40)17-16-27(28)23-32(44)35(46)41-31-15-11-13-26-12-9-10-14-30(26)31/h9-10,12,14,16-17,22,25,31-33H,11,13,15,18-21,23-24,40H2,1-8H3,(H,41,46)(H,42,45)/t25-,31-,32-,33+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 707.91 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 168750564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).