[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

C₃₅H₅₀N₄O₅S — CID 159638130

About [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (PubChem CID 159638130) has the molecular formula C₃₅H₅₀N₄O₅S and a molecular weight of 638.88 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• PubChem CID: 159638130
• Molecular Formula: C₃₅H₅₀N₄O₅S
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.35
• IUPAC Name: [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• SMILES: COc1cc(CN)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)CCc2cccs2)C1
• InChI: InChI=1S/C35H50N4O5S/c1-43-33-22-26(23-36)14-17-32(33)44-35(42)38-18-19-39(30(24-38)31(40)16-15-28-13-8-20-45-28)34(41)29(21-25-9-4-2-5-10-25)37-27-11-6-3-7-12-27/h8,13-14,17,20,22,25,27,29-30,37H,2-7,9-12,15-16,18-19,21,23-24,36H2,1H3/t29-,30+/m1/s1
• InChIKey: RQQHCCXZDKHYHD-IHLOFXLRSA-N
• XLogP: 5.69
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The IUPAC name of [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (CID 159638130) is [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

What is the SMILES notation for [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The canonical SMILES for [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is COc1cc(CN)ccc1OC(=O)N1CCN(C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)[C@H](C(=O)CCc2cccs2)C1.

What is the InChIKey of [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The InChIKey is RQQHCCXZDKHYHD-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H50N4O5S/c1-43-33-22-26(23-36)14-17-32(33)44-35(42)38-18-19-39(30(24-38)31(40)16-15-28-13-8-20-45-28)34(41)29(21-25-9-4-2-5-10-25)37-27-11-6-3-7-12-27/h8,13-14,17,20,22,25,27,29-30,37H,2-7,9-12,15-16,18-19,21,23-24,36H2,1H3/t29-,30+/m1/s1.

What are the key properties of [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate has a molecular weight of 638.88 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159638130 — identifiers, structure, computed properties (public domain)

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