benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H53N5O7 — CID 25216027

About benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 25216027) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 25216027
• Molecular Formula: C36H53N5O7
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.39
• IUPAC Name: benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H53N5O7/c1-35(2,3)47-33(44)40-31(41-34(45)48-36(4,5)6)38-24-18-10-8-7-9-17-23-37-30(42)29(25-27-19-13-11-14-20-27)39-32(43)46-26-28-21-15-12-16-22-28/h11-16,19-22,29H,7-10,17-18,23-26H2,1-6H3,(H,37,42)(H,39,43)(H2,38,40,41,44,45)/t29-/m0/s1
• InChIKey: HIRPKMZFENNPLO-LJAQVGFWSA-N
• XLogP: 6.39
• TPSA: 156.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 25216027) is benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is HIRPKMZFENNPLO-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-35(2,3)47-33(44)40-31(41-34(45)48-36(4,5)6)38-24-18-10-8-7-9-17-23-37-30(42)29(25-27-19-13-11-14-20-27)39-32(43)46-26-28-21-15-12-16-22-28/h11-16,19-22,29H,7-10,17-18,23-26H2,1-6H3,(H,37,42)(H,39,43)(H2,38,40,41,44,45)/t29-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 667.85 g/mol, XLogP of 6.39, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 25216027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).