(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate

C39H60N4O7S — CID 160785321

About (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate

(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate (PubChem CID 160785321) has the molecular formula C39H60N4O7S and a molecular weight of 729.00 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate.

Molecular Properties

• Compound Name: (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate
• PubChem CID: 160785321
• Molecular Formula: C39H60N4O7S
• Molecular Weight: 729.00 g/mol
• Exact Mass: 728.42
• IUPAC Name: (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate
• SMILES: CC(=O)[O-].CC[C@H](C)[C@H](CC(=O)[C@H]1CCCC[NH+]1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C37H56N4O5S.C2H4O2/c1-8-25(4)29(22-33(42)32-16-12-13-19-40(32)6)36(44)41(7)31(24(2)3)17-18-34-39-30(23-47-34)35(43)38-28(20-26(5)37(45)46)21-27-14-10-9-11-15-27;1-2(3)4/h9-11,14-15,23-26,28-29,31-32H,8,12-13,16-22H2,1-7H3,(H,38,43)(H,45,46);1H3,(H,3,4)/t25-,26-,28+,29-,31+,32+;/m0./s1
• InChIKey: RDRPJEJYOQOWLE-ZYNROLEQSA-N
• XLogP: 3.46
• TPSA: 161.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.00
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate?

The IUPAC name of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate (CID 160785321) is (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate.

What is the SMILES notation for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate?

The canonical SMILES for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate is CC(=O)[O-].CC[C@H](C)[C@H](CC(=O)[C@H]1CCCC[NH+]1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate?

The InChIKey is RDRPJEJYOQOWLE-ZYNROLEQSA-N. The full InChI is InChI=1S/C37H56N4O5S.C2H4O2/c1-8-25(4)29(22-33(42)32-16-12-13-19-40(32)6)36(44)41(7)31(24(2)3)17-18-34-39-30(23-47-34)35(43)38-28(20-26(5)37(45)46)21-27-14-10-9-11-15-27;1-2(3)4/h9-11,14-15,23-26,28-29,31-32H,8,12-13,16-22H2,1-7H3,(H,38,43)(H,45,46);1H3,(H,3,4)/t25-,26-,28+,29-,31+,32+;/m0./s1.

What are the key properties of (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate?

(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate has a molecular weight of 729.00 g/mol, XLogP of 3.46, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-1-ium-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid acetate is sourced from PubChem (CID 160785321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).