benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate

C30H49NO6 — CID 167587922

About benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate

benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 167587922) has the molecular formula C30H49NO6 and a molecular weight of 519.72 g/mol. Its IUPAC name is benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
• PubChem CID: 167587922
• Molecular Formula: C30H49NO6
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.36
• IUPAC Name: benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
• SMILES: CC(C)CC(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C)C(OC(C)C)OC(C)C
• InChI: InChI=1S/C30H49NO6/c1-19(2)15-25(30(36-21(5)6)37-22(7)8)16-27(32)23(9)31-29(34)26(20(3)4)17-28(33)35-18-24-13-11-10-12-14-24/h10-14,19-23,25-26,30H,15-18H2,1-9H3,(H,31,34)/t23-,25?,26-/m0/s1
• InChIKey: IASUQDUGDZVRBU-RRLIAEKXSA-N
• XLogP: 5.69
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate?

The IUPAC name of benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate (CID 167587922) is benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate is CC(C)CC(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C)C(OC(C)C)OC(C)C.

What is the InChIKey of benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate?

The InChIKey is IASUQDUGDZVRBU-RRLIAEKXSA-N. The full InChI is InChI=1S/C30H49NO6/c1-19(2)15-25(30(36-21(5)6)37-22(7)8)16-27(32)23(9)31-29(34)26(20(3)4)17-28(33)35-18-24-13-11-10-12-14-24/h10-14,19-23,25-26,30H,15-18H2,1-9H3,(H,31,34)/t23-,25?,26-/m0/s1.

What are the key properties of benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate?

benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 519.72 g/mol, XLogP of 5.69, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 167587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).