benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate

C35H38N4O6 — CID 118673067

About benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 118673067) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 118673067
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate
• SMILES: O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1cc(CN2CCOCC2)on1
• InChI: InChI=1S/C35H38N4O6/c40-33(37-32(22-27-12-6-2-7-13-27)35(42)44-25-28-14-8-3-9-15-28)30(17-16-26-10-4-1-5-11-26)36-34(41)31-23-29(45-38-31)24-39-18-20-43-21-19-39/h1-15,23,30,32H,16-22,24-25H2,(H,36,41)(H,37,40)/t30-,32-/m0/s1
• InChIKey: MRMWVDNASQKARJ-CDZUIXILSA-N
• XLogP: 3.71
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate (CID 118673067) is benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate is O=C(N[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1cc(CN2CCOCC2)on1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate?

The InChIKey is MRMWVDNASQKARJ-CDZUIXILSA-N. The full InChI is InChI=1S/C35H38N4O6/c40-33(37-32(22-27-12-6-2-7-13-27)35(42)44-25-28-14-8-3-9-15-28)30(17-16-26-10-4-1-5-11-26)36-34(41)31-23-29(45-38-31)24-39-18-20-43-21-19-39/h1-15,23,30,32H,16-22,24-25H2,(H,36,41)(H,37,40)/t30-,32-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 610.71 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118673067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).