ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

C36H50N4O5S — CID 58492177

About ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 58492177) has the molecular formula C36H50N4O5S and a molecular weight of 650.89 g/mol. Its IUPAC name is ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 58492177
• Molecular Formula: C36H50N4O5S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.35
• IUPAC Name: ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CCOC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C36H50N4O5S/c1-7-45-36(44)38-30(19-27-16-12-9-13-17-27)31(41)20-28(18-26-14-10-8-11-15-26)21-32(42)33(24(2)3)39-35(43)40(6)22-29-23-46-34(37-29)25(4)5/h8-17,23-25,28,30-31,33,41H,7,18-22H2,1-6H3,(H,38,44)(H,39,43)
• InChIKey: SEONEHQLNLMYRE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (CID 58492177) is ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

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

The canonical SMILES for ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is CCOC(=O)NC(Cc1ccccc1)C(O)CC(CC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)Cc1ccccc1.

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

The InChIKey is SEONEHQLNLMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O5S/c1-7-45-36(44)38-30(19-27-16-12-9-13-17-27)31(41)20-28(18-26-14-10-8-11-15-26)21-32(42)33(24(2)3)39-35(43)40(6)22-29-23-46-34(37-29)25(4)5/h8-17,23-25,28,30-31,33,41H,7,18-22H2,1-6H3,(H,38,44)(H,39,43).

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

ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 650.89 g/mol, XLogP of 6.36, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-benzyl-3-hydroxy-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 58492177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).