(3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane

C129H197N11O31 — CID 161270987

About (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane

(3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane (PubChem CID 161270987) has the molecular formula C129H197N11O31 and a molecular weight of 2398.04 g/mol. Its IUPAC name is (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane.

Molecular Properties

• Compound Name: (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane
• PubChem CID: 161270987
• Molecular Formula: C129H197N11O31
• Molecular Weight: 2398.04 g/mol
• Exact Mass: 2396.42
• IUPAC Name: (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane
• SMILES: C.C1CCOC1.CCCOCCOCCOCCCC(=O)OC(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCN)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.O=CO
• InChI: InChI=1S/C42H62N4O10.C37H54N4O8.C29H37N3O5.C15H30O5.C4H8O.CH2O2.CH4/c1-41(2,3)37(45-36(47)28-51-7)39(49)46-27-31-25-32(55-24-23-54-22-21-53-20-19-52-18-17-43-40(50)56-42(4,5)6)16-15-30(31)26-35(46)38(48)44-34-14-10-12-29-11-8-9-13-33(29)34;1-37(2,3)34(40-33(42)25-45-4)36(44)41-24-28-22-29(49-21-20-48-19-18-47-17-16-46-15-14-38)13-12-27(28)23-32(41)35(43)39-31-11-7-9-26-8-5-6-10-30(26)31;1-29(2,3)26(31-25(34)17-37-4)28(36)32-16-20-14-21(33)13-12-19(20)15-24(32)27(35)30-23-11-7-9-18-8-5-6-10-22(18)23;1-5-8-17-10-12-19-13-11-18-9-6-7-14(16)20-15(2,3)4;1-2-4-5-3-1;2-1-3;/h8-9,11,13,15-16,25,34-35,37H,10,12,14,17-24,26-28H2,1-7H3,(H,43,50)(H,44,48)(H,45,47);5-6,8,10,12-13,22,31-32,34H,7,9,11,14-21,23-25,38H2,1-4H3,(H,39,43)(H,40,42);5-6,8,10,12-14,23-24,26,33H,7,9,11,15-17H2,1-4H3,(H,30,35)(H,31,34);5-13H2,1-4H3;1-4H2;1H,(H,2,3);1H4/t34-,35+,37-;31-,32+,34-;23-,24+,26-;;;;/m111..../s1
• InChIKey: VDUSTTFKSNYKPN-HYTYGORQSA-N
• XLogP: 13.68
• TPSA: 522.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.04
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane?

The IUPAC name of (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane (CID 161270987) is (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane.

What is the SMILES notation for (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane?

The canonical SMILES for (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane is C.C1CCOC1.CCCOCCOCCOCCCC(=O)OC(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCN)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.COCC(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.O=CO.

What is the InChIKey of (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane?

The InChIKey is VDUSTTFKSNYKPN-HYTYGORQSA-N. The full InChI is InChI=1S/C42H62N4O10.C37H54N4O8.C29H37N3O5.C15H30O5.C4H8O.CH2O2.CH4/c1-41(2,3)37(45-36(47)28-51-7)39(49)46-27-31-25-32(55-24-23-54-22-21-53-20-19-52-18-17-43-40(50)56-42(4,5)6)16-15-30(31)26-35(46)38(48)44-34-14-10-12-29-11-8-9-13-33(29)34;1-37(2,3)34(40-33(42)25-45-4)36(44)41-24-28-22-29(49-21-20-48-19-18-47-17-16-46-15-14-38)13-12-27(28)23-32(41)35(43)39-31-11-7-9-26-8-5-6-10-30(26)31;1-29(2,3)26(31-25(34)17-37-4)28(36)32-16-20-14-21(33)13-12-19(20)15-24(32)27(35)30-23-11-7-9-18-8-5-6-10-22(18)23;1-5-8-17-10-12-19-13-11-18-9-6-7-14(16)20-15(2,3)4;1-2-4-5-3-1;2-1-3;/h8-9,11,13,15-16,25,34-35,37H,10,12,14,17-24,26-28H2,1-7H3,(H,43,50)(H,44,48)(H,45,47);5-6,8,10,12-13,22,31-32,34H,7,9,11,14-21,23-25,38H2,1-4H3,(H,39,43)(H,40,42);5-6,8,10,12-14,23-24,26,33H,7,9,11,15-17H2,1-4H3,(H,30,35)(H,31,34);5-13H2,1-4H3;1-4H2;1H,(H,2,3);1H4/t34-,35+,37-;31-,32+,34-;23-,24+,26-;;;;/m111..../s1.

What are the key properties of (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane?

(3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane has a molecular weight of 2398.04 g/mol, XLogP of 13.68, 55 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;tert-butyl N-[2-[2-[2-[2-[[(3S)-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl 4-[2-(2-propoxyethoxy)ethoxy]butanoate;formic acid;(3S)-7-hydroxy-2-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;methane;oxolane is sourced from PubChem (CID 161270987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).