1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate

C25H40N6O5S2 — CID 155065689

About 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate (PubChem CID 155065689) has the molecular formula C25H40N6O5S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate
• PubChem CID: 155065689
• Molecular Formula: C25H40N6O5S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.25
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate
• SMILES: CCC(CC[C@@H](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(C(C)C)n1
• InChI: InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17?,18-,21+/m1/s1
• InChIKey: SUQJOWRIFVHNKN-MBSQGRNLSA-N
• XLogP: 3.61
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate (CID 155065689) is 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate is CCC(CC[C@@H](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(C(C)C)n1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate?

The InChIKey is SUQJOWRIFVHNKN-MBSQGRNLSA-N. The full InChI is InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17?,18-,21+/m1/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate has a molecular weight of 568.77 g/mol, XLogP of 3.61, 15 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-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate is sourced from PubChem (CID 155065689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).