1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate

C25H40N6O4S2 — CID 58417008

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

1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate (PubChem CID 58417008) has the molecular formula C25H40N6O4S2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate
• PubChem CID: 58417008
• Molecular Formula: C25H40N6O4S2
• Molecular Weight: 552.77 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate
• SMILES: CC(CCC(C)NC(=O)OCc1cncs1)CC(=O)C(CCN)NC(=O)N(C)Cc1csc(C(C)C)n1
• InChI: InChI=1S/C25H40N6O4S2/c1-16(2)23-29-19(14-36-23)12-31(5)24(33)30-21(8-9-26)22(32)10-17(3)6-7-18(4)28-25(34)35-13-20-11-27-15-37-20/h11,14-18,21H,6-10,12-13,26H2,1-5H3,(H,28,34)(H,30,33)
• InChIKey: DUIUSCSUYHVORR-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.77
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate (CID 58417008) is 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate is CC(CCC(C)NC(=O)OCc1cncs1)CC(=O)C(CCN)NC(=O)N(C)Cc1csc(C(C)C)n1.

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

The InChIKey is DUIUSCSUYHVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O4S2/c1-16(2)23-29-19(14-36-23)12-31(5)24(33)30-21(8-9-26)22(32)10-17(3)6-7-18(4)28-25(34)35-13-20-11-27-15-37-20/h11,14-18,21H,6-10,12-13,26H2,1-5H3,(H,28,34)(H,30,33).

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

1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate has a molecular weight of 552.77 g/mol, XLogP of 4.27, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[10-amino-5-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecan-2-yl]carbamate is sourced from PubChem (CID 58417008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).