benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate

C29H47N5O7 — CID 54060467

About benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate

benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate (PubChem CID 54060467) has the molecular formula C29H47N5O7 and a molecular weight of 577.72 g/mol. Its IUPAC name is benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
• PubChem CID: 54060467
• Molecular Formula: C29H47N5O7
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.35
• IUPAC Name: benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H47N5O7/c1-28(2,3)40-26(37)33-24(34-27(38)41-29(4,5)6)31-19-15-10-8-7-9-14-18-30-23(35)20-32-25(36)39-21-22-16-12-11-13-17-22/h11-13,16-17H,7-10,14-15,18-21H2,1-6H3,(H,30,35)(H,32,36)(H2,31,33,34,37,38)
• InChIKey: LZIPOIUVFPDZCQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 156.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.78
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-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate (CID 54060467) is benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate?

The InChIKey is LZIPOIUVFPDZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O7/c1-28(2,3)40-26(37)33-24(34-27(38)41-29(4,5)6)31-19-15-10-8-7-9-14-18-30-23(35)20-32-25(36)39-21-22-16-12-11-13-17-22/h11-13,16-17H,7-10,14-15,18-21H2,1-6H3,(H,30,35)(H,32,36)(H2,31,33,34,37,38).

What are the key properties of benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate?

benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate has a molecular weight of 577.72 g/mol, XLogP of 4.78, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54060467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).