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

C23H36N6O5S2 — CID 129035264

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

1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate (PubChem CID 129035264) has the molecular formula C23H36N6O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate
• PubChem CID: 129035264
• Molecular Formula: C23H36N6O5S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(C(=O)NCC[C@H](O)CNC(=O)OCc2cncs2)C(C)C)cs1
• InChI: InChI=1S/C23H36N6O5S2/c1-14(2)19(28-22(32)29(5)10-16-12-35-21(27-16)15(3)4)20(31)25-7-6-17(30)8-26-23(33)34-11-18-9-24-13-36-18/h9,12-15,17,19,30H,6-8,10-11H2,1-5H3,(H,25,31)(H,26,33)(H,28,32)/t17-,19?/m0/s1
• InChIKey: KGMCLNSNUOMDMV-KKFHFHRHSA-N
• XLogP: 2.68
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	2.68
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-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate (CID 129035264) is 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(C(=O)NCC[C@H](O)CNC(=O)OCc2cncs2)C(C)C)cs1.

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

The InChIKey is KGMCLNSNUOMDMV-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H36N6O5S2/c1-14(2)19(28-22(32)29(5)10-16-12-35-21(27-16)15(3)4)20(31)25-7-6-17(30)8-26-23(33)34-11-18-9-24-13-36-18/h9,12-15,17,19,30H,6-8,10-11H2,1-5H3,(H,25,31)(H,26,33)(H,28,32)/t17-,19?/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate has a molecular weight of 540.71 g/mol, XLogP of 2.68, 13 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-[(2S)-2-hydroxy-4-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate is sourced from PubChem (CID 129035264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).