1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate

C25H42N6O4S2 — CID 145463074

About 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate (PubChem CID 145463074) has the molecular formula C25H42N6O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate
• PubChem CID: 145463074
• Molecular Formula: C25H42N6O4S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.27
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate
• SMILES: CC(CCC(C)NC(O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
• InChI: InChI=1S/C25H42N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21-22,27,32H,8-9,11-12H2,1-7H3,(H,28,34)(H,30,33)
• InChIKey: FMCHVRFFAIUGPJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate (CID 145463074) is 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate is CC(CCC(C)NC(O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate?

The InChIKey is FMCHVRFFAIUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21-22,27,32H,8-9,11-12H2,1-7H3,(H,28,34)(H,30,33).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate has a molecular weight of 554.78 g/mol, XLogP of 4.28, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[1-hydroxy-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 145463074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).