[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C47H60N6O4S — CID 153280677

About [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 153280677) has the molecular formula C47H60N6O4S and a molecular weight of 806.11 g/mol. Its IUPAC name is [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 153280677
• Molecular Formula: C47H60N6O4S
• Molecular Weight: 806.11 g/mol
• Exact Mass: 805.45
• IUPAC Name: [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: [2H]C1(C[C@H](NC2CCC3(CC2)CCN(Cc2ccccc2)C3)C(=O)N2CCN(C(=O)Oc3ccc(CN)c4ccccc34)C[C@H]2C(=O)NCc2cccs2)CCCCC1
• InChI: InChI=1S/C47H60N6O4S/c48-29-36-17-18-43(40-16-8-7-15-39(36)40)57-46(56)52-25-26-53(42(32-52)44(54)49-30-38-14-9-27-58-38)45(55)41(28-34-10-3-1-4-11-34)50-37-19-21-47(22-20-37)23-24-51(33-47)31-35-12-5-2-6-13-35/h2,5-9,12-18,27,34,37,41-42,50H,1,3-4,10-11,19-26,28-33,48H2,(H,49,54)/t37?,41-,42-,47?/m0/s1/i34D
• InChIKey: JQUIAODRUQJWEM-HMUMZYJLSA-N
• XLogP: 7.45
• TPSA: 120.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 153280677) is [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is [2H]C1(C[C@H](NC2CCC3(CC2)CCN(Cc2ccccc2)C3)C(=O)N2CCN(C(=O)Oc3ccc(CN)c4ccccc34)C[C@H]2C(=O)NCc2cccs2)CCCCC1.

What is the InChIKey of [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is JQUIAODRUQJWEM-HMUMZYJLSA-N. The full InChI is InChI=1S/C47H60N6O4S/c48-29-36-17-18-43(40-16-8-7-15-39(36)40)57-46(56)52-25-26-53(42(32-52)44(54)49-30-38-14-9-27-58-38)45(55)41(28-34-10-3-1-4-11-34)50-37-19-21-47(22-20-37)23-24-51(33-47)31-35-12-5-2-6-13-35/h2,5-9,12-18,27,34,37,41-42,50H,1,3-4,10-11,19-26,28-33,48H2,(H,49,54)/t37?,41-,42-,47?/m0/s1/i34D.

What are the key properties of [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

[4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 806.11 g/mol, XLogP of 7.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)naphthalen-1-yl] (3S)-4-[(2S)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-3-(1-deuteriocyclohexyl)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 153280677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).