benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

C34H43N3O5 — CID 169109977

About benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate

benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (PubChem CID 169109977) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
• PubChem CID: 169109977
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H43N3O5/c1-34(2,3)42-33(40)37-24-23-35-31(38)21-16-27-14-19-30(20-15-27)29-17-12-26(13-18-29)9-7-8-22-36-32(39)41-25-28-10-5-4-6-11-28/h4-6,10-15,17-20H,7-9,16,21-25H2,1-3H3,(H,35,38)(H,36,39)(H,37,40)
• InChIKey: QDDCMZJFHGGRMZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate (CID 169109977) is benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1.

What is the InChIKey of benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

The InChIKey is QDDCMZJFHGGRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-34(2,3)42-33(40)37-24-23-35-31(38)21-16-27-14-19-30(20-15-27)29-17-12-26(13-18-29)9-7-8-22-36-32(39)41-25-28-10-5-4-6-11-28/h4-6,10-15,17-20H,7-9,16,21-25H2,1-3H3,(H,35,38)(H,36,39)(H,37,40).

What are the key properties of benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate?

benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate has a molecular weight of 573.73 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[4-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamate is sourced from PubChem (CID 169109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).