1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate

C41H48N6O4S2 — CID 159028111

About 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate (PubChem CID 159028111) has the molecular formula C41H48N6O4S2 and a molecular weight of 753.01 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate
• PubChem CID: 159028111
• Molecular Formula: C41H48N6O4S2
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.32
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C41H48N6O4S2/c1-29(2)39-44-35(27-52-39)25-47(3)40(49)46-37(23-33-16-10-11-19-43-33)38(48)22-32(20-30-12-6-4-7-13-30)17-18-34(21-31-14-8-5-9-15-31)45-41(50)51-26-36-24-42-28-53-36/h4-16,19,24,27-29,32,34,37H,17-18,20-23,25-26H2,1-3H3,(H,45,50)(H,46,49)
• InChIKey: OTOULZCTXGHMEF-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.01
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate (CID 159028111) is 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate?

The InChIKey is OTOULZCTXGHMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O4S2/c1-29(2)39-44-35(27-52-39)25-47(3)40(49)46-37(23-33-16-10-11-19-43-33)38(48)22-32(20-30-12-6-4-7-13-30)17-18-34(21-31-14-8-5-9-15-31)45-41(50)51-26-36-24-42-28-53-36/h4-16,19,24,27-29,32,34,37H,17-18,20-23,25-26H2,1-3H3,(H,45,50)(H,46,49).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate has a molecular weight of 753.01 g/mol, XLogP of 8.01, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate is sourced from PubChem (CID 159028111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).