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-phenyldecan-2-yl]carbamate

C37H47N5O4S2 — CID 58416946

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-phenyldecan-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-phenyldecan-2-yl]carbamate (PubChem CID 58416946) has the molecular formula C37H47N5O4S2 and a molecular weight of 689.95 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-phenyldecan-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-phenyldecan-2-yl]carbamate
• PubChem CID: 58416946
• Molecular Formula: C37H47N5O4S2
• Molecular Weight: 689.95 g/mol
• Exact Mass: 689.31
• 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-phenyldecan-2-yl]carbamate
• SMILES: CCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C37H47N5O4S2/c1-5-33(41-36(44)42(4)22-31-24-47-35(39-31)26(2)3)34(43)20-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)40-37(45)46-23-32-21-38-25-48-32/h6-15,21,24-26,29-30,33H,5,16-20,22-23H2,1-4H3,(H,40,45)(H,41,44)
• InChIKey: CQWHQLSEVZJMEY-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.95
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-phenyldecan-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-phenyldecan-2-yl]carbamate (CID 58416946) 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-phenyldecan-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-phenyldecan-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-phenyldecan-2-yl]carbamate is CCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

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-phenyldecan-2-yl]carbamate?

The InChIKey is CQWHQLSEVZJMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S2/c1-5-33(41-36(44)42(4)22-31-24-47-35(39-31)26(2)3)34(43)20-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)40-37(45)46-23-32-21-38-25-48-32/h6-15,21,24-26,29-30,33H,5,16-20,22-23H2,1-4H3,(H,40,45)(H,41,44).

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-phenyldecan-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-phenyldecan-2-yl]carbamate has a molecular weight of 689.95 g/mol, XLogP of 7.78, 18 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 58416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).