(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide

C26H33N5O4S — CID 7164917

About (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide

(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide (PubChem CID 7164917) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
• PubChem CID: 7164917
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
• SMILES: NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1
• InChI: InChI=1S/C26H33N5O4S/c27-23(32)20(16-18-8-3-1-4-9-18)29-24(33)21-17-30(26(35)28-19-10-5-2-6-11-19)13-14-31(21)25(34)22-12-7-15-36-22/h2,5-7,10-12,15,18,20-21H,1,3-4,8-9,13-14,16-17H2,(H2,27,32)(H,28,35)(H,29,33)/t20-,21-/m0/s1
• InChIKey: FMZAEINROSIHFA-SFTDATJTSA-N
• XLogP: 3.05
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide?

The IUPAC name of (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide (CID 7164917) is (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide.

What is the SMILES notation for (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide?

The canonical SMILES for (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)c1cccs1.

What is the InChIKey of (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide?

The InChIKey is FMZAEINROSIHFA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H33N5O4S/c27-23(32)20(16-18-8-3-1-4-9-18)29-24(33)21-17-30(26(35)28-19-10-5-2-6-11-19)13-14-31(21)25(34)22-12-7-15-36-22/h2,5-7,10-12,15,18,20-21H,1,3-4,8-9,13-14,16-17H2,(H2,27,32)(H,28,35)(H,29,33)/t20-,21-/m0/s1.

What are the key properties of (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide?

(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide has a molecular weight of 511.65 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 7164917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).