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

C41H57N7O6S2 — CID 146257481

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

[3-(aminomethyl)phenyl] (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 146257481) has the molecular formula C41H57N7O6S2 and a molecular weight of 808.08 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl] (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: [3-(aminomethyl)phenyl] (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: 146257481
• Molecular Formula: C41H57N7O6S2
• Molecular Weight: 808.08 g/mol
• Exact Mass: 807.38
• IUPAC Name: [3-(aminomethyl)phenyl] (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)Oc2cccc(CN)c2)C[C@H]1C(=O)NCc1cccs1
• InChI: InChI=1S/C41H57N7O6S2/c1-56(52,53)44-20-6-5-14-36(45-33-15-17-41(18-16-33)19-21-46(30-41)28-31-9-3-2-4-10-31)39(50)48-23-22-47(40(51)54-34-12-7-11-32(25-34)26-42)29-37(48)38(49)43-27-35-13-8-24-55-35/h2-4,7-13,24-25,33,36-37,44-45H,5-6,14-23,26-30,42H2,1H3,(H,43,49)/t33?,36-,37+,41?/m1/s1
• InChIKey: MHVDDDSRABRBEJ-QTFUOLEOSA-N
• XLogP: 4.05
• TPSA: 166.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.08
LogP ≤ 5	4.05
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 [3-(aminomethyl)phenyl] (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 [3-(aminomethyl)phenyl] (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 146257481) is [3-(aminomethyl)phenyl] (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 [3-(aminomethyl)phenyl] (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 [3-(aminomethyl)phenyl] (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)Oc2cccc(CN)c2)C[C@H]1C(=O)NCc1cccs1.

What is the InChIKey of [3-(aminomethyl)phenyl] (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 MHVDDDSRABRBEJ-QTFUOLEOSA-N. The full InChI is InChI=1S/C41H57N7O6S2/c1-56(52,53)44-20-6-5-14-36(45-33-15-17-41(18-16-33)19-21-46(30-41)28-31-9-3-2-4-10-31)39(50)48-23-22-47(40(51)54-34-12-7-11-32(25-34)26-42)29-37(48)38(49)43-27-35-13-8-24-55-35/h2-4,7-13,24-25,33,36-37,44-45H,5-6,14-23,26-30,42H2,1H3,(H,43,49)/t33?,36-,37+,41?/m1/s1.

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

[3-(aminomethyl)phenyl] (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 808.08 g/mol, XLogP of 4.05, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)phenyl] (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 146257481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).