1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate

C41H54N6O6S2 — CID 161332800

About 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 161332800) has the molecular formula C41H54N6O6S2 and a molecular weight of 791.05 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 161332800
• Molecular Formula: C41H54N6O6S2
• Molecular Weight: 791.05 g/mol
• Exact Mass: 790.35
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CN(Cc1csc(C(C)(C)O)n1)C(=O)NC(CCN1CCOCC1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C41H54N6O6S2/c1-41(2,51)38-43-34(28-54-38)26-46(3)39(49)45-36(16-17-47-18-20-52-21-19-47)37(48)24-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)53-27-35-25-42-29-55-35/h4-13,25,28-29,32-33,36,51H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49)
• InChIKey: DXGIIWOJKJWESD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.05
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate (CID 161332800) is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate is CN(Cc1csc(C(C)(C)O)n1)C(=O)NC(CCN1CCOCC1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate?

The InChIKey is DXGIIWOJKJWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O6S2/c1-41(2,51)38-43-34(28-54-38)26-46(3)39(49)45-36(16-17-47-18-20-52-21-19-47)37(48)24-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)53-27-35-25-42-29-55-35/h4-13,25,28-29,32-33,36,51H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 791.05 g/mol, XLogP of 6.20, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 161332800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).