benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate

C34H50N4O6 — CID 71491089

About benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 71491089) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 71491089
• Molecular Formula: C34H50N4O6
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.37
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C34H50N4O6/c1-25(2)29(37-33(41)43-23-27-17-11-9-12-18-27)31(39)35-21-15-7-5-6-8-16-22-36-32(40)30(26(3)4)38-34(42)44-24-28-19-13-10-14-20-28/h9-14,17-20,25-26,29-30H,5-8,15-16,21-24H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t29-,30-/m0/s1
• InChIKey: PYSBBUDSIXMWGJ-KYJUHHDHSA-N
• XLogP: 5.46
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate (CID 71491089) is benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate?

The InChIKey is PYSBBUDSIXMWGJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H50N4O6/c1-25(2)29(37-33(41)43-23-27-17-11-9-12-18-27)31(39)35-21-15-7-5-6-8-16-22-36-32(40)30(26(3)4)38-34(42)44-24-28-19-13-10-14-20-28/h9-14,17-20,25-26,29-30H,5-8,15-16,21-24H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/t29-,30-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 610.80 g/mol, XLogP of 5.46, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71491089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).