1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C43H59N7O6S2 — CID 146257565

About 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 146257565) has the molecular formula C43H59N7O6S2 and a molecular weight of 834.12 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 146257565
• Molecular Formula: C43H59N7O6S2
• Molecular Weight: 834.12 g/mol
• Exact Mass: 833.40
• IUPAC Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1cccs1
• InChI: InChI=1S/C43H59N7O6S2/c1-58(54,55)46-21-6-5-13-37(47-34-15-18-43(19-16-34)20-23-48(31-43)29-32-9-3-2-4-10-32)41(52)50-25-24-49(30-38(50)40(51)45-28-35-12-8-26-57-35)42(53)56-39-14-7-11-33-27-44-22-17-36(33)39/h2-4,7-12,14,26,34,37-38,44,46-47H,5-6,13,15-25,27-31H2,1H3,(H,45,51)/t34?,37-,38+,43?/m1/s1
• InChIKey: XOPBEXNWCHLVKL-RSGXDSATSA-N
• XLogP: 4.23
• TPSA: 152.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	834.12
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 146257565) is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1cccs1.

What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is XOPBEXNWCHLVKL-RSGXDSATSA-N. The full InChI is InChI=1S/C43H59N7O6S2/c1-58(54,55)46-21-6-5-13-37(47-34-15-18-43(19-16-34)20-23-48(31-43)29-32-9-3-2-4-10-32)41(52)50-25-24-49(30-38(50)40(51)45-28-35-12-8-26-57-35)42(53)56-39-14-7-11-33-27-44-22-17-36(33)39/h2-4,7-12,14,26,34,37-38,44,46-47H,5-6,13,15-25,27-31H2,1H3,(H,45,51)/t34?,37-,38+,43?/m1/s1.

What are the key properties of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 834.12 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 146257565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).