benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate

C27H29N3O5 — CID 138515356

About benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate

benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate (PubChem CID 138515356) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
• PubChem CID: 138515356
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
• SMILES: CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(NC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C27H29N3O5/c1-27(2,3)35-26(33)28-21-15-13-20(14-16-21)24(31)30(4)23-12-8-11-22(17-23)29-25(32)34-18-19-9-6-5-7-10-19/h5-17H,18H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: WCPLBUWXDMSDHH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?

The IUPAC name of benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate (CID 138515356) is benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate is CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(NC(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?

The InChIKey is WCPLBUWXDMSDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,3)35-26(33)28-21-15-13-20(14-16-21)24(31)30(4)23-12-8-11-22(17-23)29-25(32)34-18-19-9-6-5-7-10-19/h5-17H,18H2,1-4H3,(H,28,33)(H,29,32).

What are the key properties of benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?

benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 138515356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).