1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C35H49N5O4S — CID 170120032

About 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 170120032) has the molecular formula C35H49N5O4S and a molecular weight of 635.88 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 170120032
• Molecular Formula: C35H49N5O4S
• Molecular Weight: 635.88 g/mol
• Exact Mass: 635.35
• IUPAC Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3c2CCNC3)CCN1C(=O)C(CC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C35H49N5O4S/c41-33(37-23-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-22-36-17-16-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30?,31-/m0/s1
• InChIKey: BQQPXRUGEPDQIS-FLDQDSGZSA-N
• XLogP: 4.98
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 170120032) is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3c2CCNC3)CCN1C(=O)C(CC1CCCCC1)NC1CCCCC1.

What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is BQQPXRUGEPDQIS-FLDQDSGZSA-N. The full InChI is InChI=1S/C35H49N5O4S/c41-33(37-23-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-22-36-17-16-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30?,31-/m0/s1.

What are the key properties of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 635.88 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 170120032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).