benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C37H45N3O9 — CID 14752839

About benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 14752839) has the molecular formula C37H45N3O9 and a molecular weight of 675.78 g/mol. Its IUPAC name is benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 14752839
• Molecular Formula: C37H45N3O9
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.32
• IUPAC Name: benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H45N3O9/c1-37(2,3)49-36(45)40-31(23-32(41)46-24-27-15-7-4-8-16-27)33(42)39-30(34(43)47-25-28-17-9-5-10-18-28)21-13-14-22-38-35(44)48-26-29-19-11-6-12-20-29/h4-12,15-20,30-31H,13-14,21-26H2,1-3H3,(H,38,44)(H,39,42)(H,40,45)
• InChIKey: NBIUECYXUOCOSU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 14752839) is benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is NBIUECYXUOCOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O9/c1-37(2,3)49-36(45)40-31(23-32(41)46-24-27-15-7-4-8-16-27)33(42)39-30(34(43)47-25-28-17-9-5-10-18-28)21-13-14-22-38-35(44)48-26-29-19-11-6-12-20-29/h4-12,15-20,30-31H,13-14,21-26H2,1-3H3,(H,38,44)(H,39,42)(H,40,45).

What are the key properties of benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 675.78 g/mol, XLogP of 5.34, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 14752839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).