[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

C43H58ClN5O6S2 — CID 159050972

About [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (PubChem CID 159050972) has the molecular formula C43H58ClN5O6S2 and a molecular weight of 840.55 g/mol. Its IUPAC name is [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• PubChem CID: 159050972
• Molecular Formula: C43H58ClN5O6S2
• Molecular Weight: 840.55 g/mol
• Exact Mass: 839.35
• IUPAC Name: [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• SMILES: CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc(CN)c2Cl)C[C@H]1C(=O)CCc1cccs1
• InChI: InChI=1S/C43H58ClN5O6S2/c1-57(53,54)27-7-3-6-14-36(46-34-18-20-43(21-19-34)22-23-47(31-43)29-32-10-4-2-5-11-32)41(51)49-25-24-48(30-37(49)38(50)17-16-35-13-9-26-56-35)42(52)55-39-15-8-12-33(28-45)40(39)44/h2,4-5,8-13,15,26,34,36-37,46H,3,6-7,14,16-25,27-31,45H2,1H3/t34?,36-,37+,43?/m1/s1
• InChIKey: JXGLLDYVFTULNN-UFIVNUEWSA-N
• XLogP: 6.47
• TPSA: 142.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.55
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
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)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The IUPAC name of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (CID 159050972) is [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

What is the SMILES notation for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The canonical SMILES for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is CS(=O)(=O)CCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2cccc(CN)c2Cl)C[C@H]1C(=O)CCc1cccs1.

What is the InChIKey of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The InChIKey is JXGLLDYVFTULNN-UFIVNUEWSA-N. The full InChI is InChI=1S/C43H58ClN5O6S2/c1-57(53,54)27-7-3-6-14-36(46-34-18-20-43(21-19-34)22-23-47(31-43)29-32-10-4-2-5-11-32)41(51)49-25-24-48(30-37(49)38(50)17-16-35-13-9-26-56-35)42(52)55-39-15-8-12-33(28-45)40(39)44/h2,4-5,8-13,15,26,34,36-37,46H,3,6-7,14,16-25,27-31,45H2,1H3/t34?,36-,37+,43?/m1/s1.

What are the key properties of [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate has a molecular weight of 840.55 g/mol, XLogP of 6.47, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159050972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).