[2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

C34H41N5O5 — CID 18343126

About [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

[2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 18343126) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 18343126
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(CN(CC(C)C)C(C)C)c3ccccc3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C34H41N5O5/c1-23(2)20-39(24(3)4)21-32(26-11-7-6-8-12-26)44-34(41)36-18-25-10-9-13-27(16-25)37-33(40)38-28-14-15-29(30(17-28)42-5)31-19-35-22-43-31/h6-17,19,22-24,32H,18,20-21H2,1-5H3,(H,36,41)(H2,37,38,40)
• InChIKey: OCLIUDAQTRGGKX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 117.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The IUPAC name of [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 18343126) is [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

What is the SMILES notation for [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The canonical SMILES for [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(CN(CC(C)C)C(C)C)c3ccccc3)c2)ccc1-c1cnco1.

What is the InChIKey of [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

The InChIKey is OCLIUDAQTRGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-23(2)20-39(24(3)4)21-32(26-11-7-6-8-12-26)44-34(41)36-18-25-10-9-13-27(16-25)37-33(40)38-28-14-15-29(30(17-28)42-5)31-19-35-22-43-31/h6-17,19,22-24,32H,18,20-21H2,1-5H3,(H,36,41)(H2,37,38,40).

What are the key properties of [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate?

[2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 599.73 g/mol, XLogP of 7.33, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-methylpropyl(propan-2-yl)amino]-1-phenylethyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 18343126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).