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

C35H43N5O5 — CID 18343160

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

[3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 18343160) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 18343160
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• SMILES: COc1cc(NC(=O)Nc2cccc(CNC(=O)OC(CCN(CC(C)C)C(C)C)c3ccccc3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C35H43N5O5/c1-24(2)22-40(25(3)4)17-16-31(27-11-7-6-8-12-27)45-35(42)37-20-26-10-9-13-28(18-26)38-34(41)39-29-14-15-30(32(19-29)43-5)33-21-36-23-44-33/h6-15,18-19,21,23-25,31H,16-17,20,22H2,1-5H3,(H,37,42)(H2,38,39,41)
• InChIKey: BQRMYQZQXDFQMR-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 117.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 18343160) is [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

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

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

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

The InChIKey is BQRMYQZQXDFQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-24(2)22-40(25(3)4)17-16-31(27-11-7-6-8-12-27)45-35(42)37-20-26-10-9-13-28(18-26)38-34(41)39-29-14-15-30(32(19-29)43-5)33-21-36-23-44-33/h6-15,18-19,21,23-25,31H,16-17,20,22H2,1-5H3,(H,37,42)(H2,38,39,41).

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

[3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 613.76 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 18343160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).