cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate

C34H41N5O6 — CID 167000639

About cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate

cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate (PubChem CID 167000639) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
• PubChem CID: 167000639
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C34H41N5O6/c1-22(40)37-30(19-24-21-36-28-15-9-8-14-27(24)28)33(43)38-29(17-16-25(41)20-35)32(42)39-31(18-23-10-4-2-5-11-23)34(44)45-26-12-6-3-7-13-26/h2,4-5,8-11,14-15,20-21,26,29-31,35-36H,3,6-7,12-13,16-19H2,1H3,(H,37,40)(H,38,43)(H,39,42)/b35-20+/t29-,30-,31-/m0/s1
• InChIKey: CRXFEXVPFCJIJD-DIWLGJGXSA-N
• XLogP: 3.30
• TPSA: 170.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate?

The IUPAC name of cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate (CID 167000639) is cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate?

The InChIKey is CRXFEXVPFCJIJD-DIWLGJGXSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-22(40)37-30(19-24-21-36-28-15-9-8-14-27(24)28)33(43)38-29(17-16-25(41)20-35)32(42)39-31(18-23-10-4-2-5-11-23)34(44)45-26-12-6-3-7-13-26/h2,4-5,8-11,14-15,20-21,26,29-31,35-36H,3,6-7,12-13,16-19H2,1H3,(H,37,40)(H,38,43)(H,39,42)/b35-20+/t29-,30-,31-/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate?

cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate has a molecular weight of 615.73 g/mol, XLogP of 3.30, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 167000639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).