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

C41H54N6O5S2 — CID 158110203

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

1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 158110203) has the molecular formula C41H54N6O5S2 and a molecular weight of 775.05 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 158110203
• Molecular Formula: C41H54N6O5S2
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.36
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C41H54N6O5S2/c1-30(2)39-43-35(28-53-39)26-46(3)40(49)45-37(16-17-47-18-20-51-21-19-47)38(48)24-33(22-31-10-6-4-7-11-31)14-15-34(23-32-12-8-5-9-13-32)44-41(50)52-27-36-25-42-29-54-36/h4-13,25,28-30,33-34,37H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49)/t33?,34?,37-/m0/s1
• InChIKey: FQIJQAZAPHNQBB-VGIRDQTJSA-N
• XLogP: 7.09
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate (CID 158110203) is 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

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

The InChIKey is FQIJQAZAPHNQBB-VGIRDQTJSA-N. The full InChI is InChI=1S/C41H54N6O5S2/c1-30(2)39-43-35(28-53-39)26-46(3)40(49)45-37(16-17-47-18-20-51-21-19-47)38(48)24-33(22-31-10-6-4-7-11-31)14-15-34(23-32-12-8-5-9-13-32)44-41(50)52-27-36-25-42-29-54-36/h4-13,25,28-30,33-34,37H,14-24,26-27H2,1-3H3,(H,44,50)(H,45,49)/t33?,34?,37-/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 775.05 g/mol, XLogP of 7.09, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 158110203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).