methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C27H40N4O6 — CID 7164820

About methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 7164820) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 7164820
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C27H40N4O6/c1-18(2)28-27(35)30-14-15-31(25(33)20-8-6-5-7-9-20)23(17-30)24(32)29-22(26(34)37-4)16-19-10-12-21(36-3)13-11-19/h10-13,18,20,22-23H,5-9,14-17H2,1-4H3,(H,28,35)(H,29,32)/t22-,23-/m0/s1
• InChIKey: UWRLTEJMJHPCGN-GOTSBHOMSA-N
• XLogP: 2.11
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 7164820) is methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1C(=O)C1CCCCC1.

What is the InChIKey of methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is UWRLTEJMJHPCGN-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H40N4O6/c1-18(2)28-27(35)30-14-15-31(25(33)20-8-6-5-7-9-20)23(17-30)24(32)29-22(26(34)37-4)16-19-10-12-21(36-3)13-11-19/h10-13,18,20,22-23H,5-9,14-17H2,1-4H3,(H,28,35)(H,29,32)/t22-,23-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?

methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 516.64 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7164820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).