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

C33H53ClN4O9 — CID 122648922

About tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 122648922) has the molecular formula C33H53ClN4O9 and a molecular weight of 685.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 122648922
• Molecular Formula: C33H53ClN4O9
• Molecular Weight: 685.26 g/mol
• Exact Mass: 684.35
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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(OCCOCCOCCOCCCl)ccc2C[C@H]1C(N)=O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H53ClN4O9/c1-22(37(8)31(42)47-33(5,6)7)29(40)36-27(32(2,3)4)30(41)38-21-24-19-25(10-9-23(24)20-26(38)28(35)39)46-18-17-45-16-15-44-14-13-43-12-11-34/h9-10,19,22,26-27H,11-18,20-21H2,1-8H3,(H2,35,39)(H,36,40)/t22-,26-,27+/m0/s1
• InChIKey: FNHQVHSWGIPTKT-WDDWZANVSA-N
• XLogP: 2.88
• TPSA: 158.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.26
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 122648922) is tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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(OCCOCCOCCOCCCl)ccc2C[C@H]1C(N)=O)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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is FNHQVHSWGIPTKT-WDDWZANVSA-N. The full InChI is InChI=1S/C33H53ClN4O9/c1-22(37(8)31(42)47-33(5,6)7)29(40)36-27(32(2,3)4)30(41)38-21-24-19-25(10-9-23(24)20-26(38)28(35)39)46-18-17-45-16-15-44-14-13-43-12-11-34/h9-10,19,22,26-27H,11-18,20-21H2,1-8H3,(H2,35,39)(H,36,40)/t22-,26-,27+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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 685.26 g/mol, XLogP of 2.88, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-3-carbamoyl-7-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-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 122648922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).