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

C37H49N7O6S — CID 22863018

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

1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 22863018) has the molecular formula C37H49N7O6S and a molecular weight of 719.91 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]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-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 22863018
• Molecular Formula: C37H49N7O6S
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.35
• IUPAC Name: 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)N(C)Cc1csc(CN(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1
• InChI: InChI=1S/C37H49N7O6S/c1-25(2)34(42-36(47)44(5)20-29-23-51-33(39-29)21-43(3)4)35(46)40-28(16-26-12-8-6-9-13-26)18-32(45)31(17-27-14-10-7-11-15-27)41-37(48)49-22-30-19-38-24-50-30/h6-15,19,23-25,28,31-32,34,45H,16-18,20-22H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,31-,32-,34-/m0/s1
• InChIKey: ZQCKPGQFDJOMKS-OUUVOGBVSA-N
• XLogP: 4.37
• TPSA: 162.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]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-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 22863018) is 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]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-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]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-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)Cc1csc(CN(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cnco1.

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

The InChIKey is ZQCKPGQFDJOMKS-OUUVOGBVSA-N. The full InChI is InChI=1S/C37H49N7O6S/c1-25(2)34(42-36(47)44(5)20-29-23-51-33(39-29)21-43(3)4)35(46)40-28(16-26-12-8-6-9-13-26)18-32(45)31(17-27-14-10-7-11-15-27)41-37(48)49-22-30-19-38-24-50-30/h6-15,19,23-25,28,31-32,34,45H,16-18,20-22H2,1-5H3,(H,40,46)(H,41,48)(H,42,47)/t28-,31-,32-,34-/m0/s1.

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

1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 719.91 g/mol, XLogP of 4.37, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 22863018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).