[(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

C28H31N5O5 — CID 59925030

About [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

[(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (PubChem CID 59925030) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• PubChem CID: 59925030
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate
• SMILES: Cc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@@H](C)CN(C)Cc3ccco3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C28H31N5O5/c1-19-12-23(9-10-25(19)26-15-29-18-37-26)32-27(34)31-22-7-4-6-21(13-22)14-30-28(35)38-20(2)16-33(3)17-24-8-5-11-36-24/h4-13,15,18,20H,14,16-17H2,1-3H3,(H,30,35)(H2,31,32,34)/t20-/m0/s1
• InChIKey: SCIMOIWJNVCELW-FQEVSTJZSA-N
• XLogP: 5.63
• TPSA: 121.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate (CID 59925030) is [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate.

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

The canonical SMILES for [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is Cc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@@H](C)CN(C)Cc3ccco3)c2)ccc1-c1cnco1.

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

The InChIKey is SCIMOIWJNVCELW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-19-12-23(9-10-25(19)26-15-29-18-37-26)32-27(34)31-22-7-4-6-21(13-22)14-30-28(35)38-20(2)16-33(3)17-24-8-5-11-36-24/h4-13,15,18,20H,14,16-17H2,1-3H3,(H,30,35)(H2,31,32,34)/t20-/m0/s1.

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

[(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[furan-2-ylmethyl(methyl)amino]propan-2-yl] N-[[3-[[3-methyl-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 59925030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).