benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C30H46N2O5 — CID 59709687

About benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 59709687) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• PubChem CID: 59709687
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H46N2O5/c1-30(2,3)37-29(35)32-25(19-22-13-7-4-8-14-22)27(33)31-26(20-23-15-9-5-10-16-23)28(34)36-21-24-17-11-6-12-18-24/h6,11-12,17-18,22-23,25-26H,4-5,7-10,13-16,19-21H2,1-3H3,(H,31,33)(H,32,35)/t25-,26+/m1/s1
• InChIKey: WFJGWMSXDNENHG-FTJBHMTQSA-N
• XLogP: 6.05
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The IUPAC name of benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 59709687) is benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The InChIKey is WFJGWMSXDNENHG-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-30(2,3)37-29(35)32-25(19-22-13-7-4-8-14-22)27(33)31-26(20-23-15-9-5-10-16-23)28(34)36-21-24-17-11-6-12-18-24/h6,11-12,17-18,22-23,25-26H,4-5,7-10,13-16,19-21H2,1-3H3,(H,31,33)(H,32,35)/t25-,26+/m1/s1.

What are the key properties of benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 514.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 59709687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).