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

C37H48N6O6S — CID 172679961

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

1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 172679961) has the molecular formula C37H48N6O6S and a molecular weight of 704.89 g/mol. Its IUPAC name is 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 172679961
• Molecular Formula: C37H48N6O6S
• Molecular Weight: 704.89 g/mol
• Exact Mass: 704.34
• IUPAC Name: 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CCCc1nc(CN(C)C(=O)N[C@H](C(=O)NC(c2ccccc2)C(NC(=O)OCc2ccno2)C(O)CCCc2ccccc2)C(C)C)cs1
• InChI: InChI=1S/C37H48N6O6S/c1-5-13-31-39-28(24-50-31)22-43(4)36(46)41-32(25(2)3)35(45)40-33(27-17-10-7-11-18-27)34(42-37(47)48-23-29-20-21-38-49-29)30(44)19-12-16-26-14-8-6-9-15-26/h6-11,14-15,17-18,20-21,24-25,30,32-34,44H,5,12-13,16,19,22-23H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)/t30?,32-,33?,34?/m0/s1
• InChIKey: AGIYNXGKDLUOMU-RTPTWOPVSA-N
• XLogP: 5.79
• TPSA: 158.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.89
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 172679961) is 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-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-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CCCc1nc(CN(C)C(=O)N[C@H](C(=O)NC(c2ccccc2)C(NC(=O)OCc2ccno2)C(O)CCCc2ccccc2)C(C)C)cs1.

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

The InChIKey is AGIYNXGKDLUOMU-RTPTWOPVSA-N. The full InChI is InChI=1S/C37H48N6O6S/c1-5-13-31-39-28(24-50-31)22-43(4)36(46)41-32(25(2)3)35(45)40-33(27-17-10-7-11-18-27)34(42-37(47)48-23-29-20-21-38-49-29)30(44)19-12-16-26-14-8-6-9-15-26/h6-11,14-15,17-18,20-21,24-25,30,32-34,44H,5,12-13,16,19,22-23H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)/t30?,32-,33?,34?/m0/s1.

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

1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 704.89 g/mol, XLogP of 5.79, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-oxazol-5-ylmethyl N-[3-hydroxy-1-[[(2S)-3-methyl-2-[[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 172679961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).