2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane

C41H70N6O7S — CID 145081124

About 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane

2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane (PubChem CID 145081124) has the molecular formula C41H70N6O7S and a molecular weight of 791.11 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane
• PubChem CID: 145081124
• Molecular Formula: C41H70N6O7S
• Molecular Weight: 791.11 g/mol
• Exact Mass: 790.50
• IUPAC Name: 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane
• SMILES: CC.CCC.CCC[C@H](NC(=O)CNC)C(=O)N(CCC)C(CC(OC(=O)NC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C36H56N6O7S.C3H8.C2H6/c1-9-14-26(40-30(43)21-37-7)33(45)42(17-10-2)28(23(3)4)19-29(49-35(48)38-8)32-41-27(22-50-32)31(44)39-25(20-36(5,6)34(46)47)18-24-15-12-11-13-16-24;1-3-2;1-2/h11-13,15-16,22-23,25-26,28-29,37H,9-10,14,17-21H2,1-8H3,(H,38,48)(H,39,44)(H,40,43)(H,46,47);3H2,1-2H3;1-2H3/t25?,26-,28?,29?;;/m0../s1
• InChIKey: WSNFKOVGZVVKPQ-ZNIGWRBFSA-N
• XLogP: 6.98
• TPSA: 179.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.11
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane?

The IUPAC name of 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane (CID 145081124) is 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane.

What is the SMILES notation for 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane?

The canonical SMILES for 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane is CC.CCC.CCC[C@H](NC(=O)CNC)C(=O)N(CCC)C(CC(OC(=O)NC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane?

The InChIKey is WSNFKOVGZVVKPQ-ZNIGWRBFSA-N. The full InChI is InChI=1S/C36H56N6O7S.C3H8.C2H6/c1-9-14-26(40-30(43)21-37-7)33(45)42(17-10-2)28(23(3)4)19-29(49-35(48)38-8)32-41-27(22-50-32)31(44)39-25(20-36(5,6)34(46)47)18-24-15-12-11-13-16-24;1-3-2;1-2/h11-13,15-16,22-23,25-26,28-29,37H,9-10,14,17-21H2,1-8H3,(H,38,48)(H,39,44)(H,40,43)(H,46,47);3H2,1-2H3;1-2H3/t25?,26-,28?,29?;;/m0../s1.

What are the key properties of 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane?

2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane has a molecular weight of 791.11 g/mol, XLogP of 6.98, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[[2-[4-methyl-3-[[(2S)-2-[[2-(methylamino)acetyl]amino]pentanoyl]-propylamino]-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid;ethane;propane is sourced from PubChem (CID 145081124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).