methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate

C23H43N3O6 — CID 132540772

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate (PubChem CID 132540772) has the molecular formula C23H43N3O6 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
• PubChem CID: 132540772
• Molecular Formula: C23H43N3O6
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.32
• IUPAC Name: methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C23H43N3O6/c1-13(2)16(24-22(30)32-23(7,8)9)11-12-17(27)25-18(14(3)4)20(28)26-19(15(5)6)21(29)31-10/h13-16,18-19H,11-12H2,1-10H3,(H,24,30)(H,25,27)(H,26,28)/t16-,18-,19-/m0/s1
• InChIKey: MKVCNYAFOYFDBT-WDSOQIARSA-N
• XLogP: 2.77
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate (CID 132540772) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate?

The InChIKey is MKVCNYAFOYFDBT-WDSOQIARSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-13(2)16(24-22(30)32-23(7,8)9)11-12-17(27)25-18(14(3)4)20(28)26-19(15(5)6)21(29)31-10/h13-16,18-19H,11-12H2,1-10H3,(H,24,30)(H,25,27)(H,26,28)/t16-,18-,19-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate?

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate has a molecular weight of 457.61 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 132540772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).