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

C37H49N7O5S2 — CID 90236536

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

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 90236536) has the molecular formula C37H49N7O5S2 and a molecular weight of 735.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 90236536
• Molecular Formula: C37H49N7O5S2
• Molecular Weight: 735.98 g/mol
• Exact Mass: 735.32
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-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[C@H](O)[C@@H](NC(=O)OCc2cncs2)C(N)c2ccccc2)C(C)C)cs1
• InChI: InChI=1S/C37H49N7O5S2/c1-23(2)32(42-36(47)44(5)19-28-21-50-35(41-28)24(3)4)34(46)40-27(16-25-12-8-6-9-13-25)17-30(45)33(31(38)26-14-10-7-11-15-26)43-37(48)49-20-29-18-39-22-51-29/h6-15,18,21-24,27,30-33,45H,16-17,19-20,38H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)/t27-,30-,31?,32-,33+/m0/s1
• InChIKey: RGXZVQZFWTXBKW-PCUIEPTJSA-N
• XLogP: 5.36
• TPSA: 171.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.98
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 90236536) is 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-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[C@H](O)[C@@H](NC(=O)OCc2cncs2)C(N)c2ccccc2)C(C)C)cs1.

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

The InChIKey is RGXZVQZFWTXBKW-PCUIEPTJSA-N. The full InChI is InChI=1S/C37H49N7O5S2/c1-23(2)32(42-36(47)44(5)19-28-21-50-35(41-28)24(3)4)34(46)40-27(16-25-12-8-6-9-13-25)17-30(45)33(31(38)26-14-10-7-11-15-26)43-37(48)49-20-29-18-39-22-51-29/h6-15,18,21-24,27,30-33,45H,16-17,19-20,38H2,1-5H3,(H,40,46)(H,42,47)(H,43,48)/t27-,30-,31?,32-,33+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 735.98 g/mol, XLogP of 5.36, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-1-amino-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 90236536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).