1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C38H50N6O6S — CID 22862897

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

1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22862897) has the molecular formula C38H50N6O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 22862897
• Molecular Formula: C38H50N6O6S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.35
• IUPAC Name: 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CCN(Cc1csc(C(C)C)n1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C(C)C
• InChI: InChI=1S/C38H50N6O6S/c1-6-44(21-30-23-51-36(41-30)26(4)5)37(47)43-34(25(2)3)35(46)40-29(17-27-13-9-7-10-14-27)19-33(45)32(18-28-15-11-8-12-16-28)42-38(48)49-22-31-20-39-24-50-31/h7-16,20,23-26,29,32-34,45H,6,17-19,21-22H2,1-5H3,(H,40,46)(H,42,48)(H,43,47)/t29-,32-,33-,34-/m0/s1
• InChIKey: XQLAHBFPEZUXCS-UYDQTSAYSA-N
• XLogP: 5.83
• TPSA: 158.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 22862897) is 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CCN(Cc1csc(C(C)C)n1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C(C)C.

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

The InChIKey is XQLAHBFPEZUXCS-UYDQTSAYSA-N. The full InChI is InChI=1S/C38H50N6O6S/c1-6-44(21-30-23-51-36(41-30)26(4)5)37(47)43-34(25(2)3)35(46)40-29(17-27-13-9-7-10-14-27)19-33(45)32(18-28-15-11-8-12-16-28)42-38(48)49-22-31-20-39-24-50-31/h7-16,20,23-26,29,32-34,45H,6,17-19,21-22H2,1-5H3,(H,40,46)(H,42,48)(H,43,47)/t29-,32-,33-,34-/m0/s1.

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

1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 718.92 g/mol, XLogP of 5.83, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).