benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate

C28H44N4O6 — CID 24806076

About benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate

benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate (PubChem CID 24806076) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate
• PubChem CID: 24806076
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate
• SMILES: CC(C)C[C@H](N[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)NC(=O)OCc1ccccc1)C(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N4O6/c1-18(2)16-23(25(34)32-27(36)38-28(4,5)6)30-22-15-11-10-14-21(22)29-19(3)24(33)31-26(35)37-17-20-12-8-7-9-13-20/h7-9,12-13,18-19,21-23,29-30H,10-11,14-17H2,1-6H3,(H,31,33,35)(H,32,34,36)/t19-,21+,22+,23-/m0/s1
• InChIKey: BDMKJWBPWHSGKS-IZBOUPIGSA-N
• XLogP: 3.78
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate (CID 24806076) is benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate is CC(C)C[C@H](N[C@@H]1CCCC[C@H]1N[C@@H](C)C(=O)NC(=O)OCc1ccccc1)C(=O)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate?

The InChIKey is BDMKJWBPWHSGKS-IZBOUPIGSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-18(2)16-23(25(34)32-27(36)38-28(4,5)6)30-22-15-11-10-14-21(22)29-19(3)24(33)31-26(35)37-17-20-12-8-7-9-13-20/h7-9,12-13,18-19,21-23,29-30H,10-11,14-17H2,1-6H3,(H,31,33,35)(H,32,34,36)/t19-,21+,22+,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate?

benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[[(1R,2R)-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]cyclohexyl]amino]propanoyl]carbamate is sourced from PubChem (CID 24806076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).