1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H48N6O8 — CID 22862852

About 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22862852) has the molecular formula C37H48N6O8 and a molecular weight of 704.83 g/mol. Its IUPAC name is 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 22862852
• Molecular Formula: C37H48N6O8
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.35
• IUPAC Name: 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)co1
• InChI: InChI=1S/C37H48N6O8/c1-23(2)31(42-36(47)43(5)20-27-21-49-35(39-27)24(3)4)34(46)40-29(18-25-12-8-6-9-13-25)32(44)33(45)30(19-26-14-10-7-11-15-26)41-37(48)50-22-28-16-17-38-51-28/h6-17,21,23-24,29-33,44-45H,18-20,22H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: DQXIHYSYDBJBLO-ZTTXAYQISA-N
• XLogP: 3.94
• TPSA: 192.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 22862852) is 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)co1.

What is the InChIKey of 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is DQXIHYSYDBJBLO-ZTTXAYQISA-N. The full InChI is InChI=1S/C37H48N6O8/c1-23(2)31(42-36(47)43(5)20-27-21-49-35(39-27)24(3)4)34(46)40-29(18-25-12-8-6-9-13-25)32(44)33(45)30(19-26-14-10-7-11-15-26)41-37(48)50-22-28-16-17-38-51-28/h6-17,21,23-24,29-33,44-45H,18-20,22H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 704.83 g/mol, XLogP of 3.94, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-oxazol-5-ylmethyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22862852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).