[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate

C43H66N4O8S — CID 159326501

About [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate

[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate (PubChem CID 159326501) has the molecular formula C43H66N4O8S and a molecular weight of 799.09 g/mol. Its IUPAC name is [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
• PubChem CID: 159326501
• Molecular Formula: C43H66N4O8S
• Molecular Weight: 799.09 g/mol
• Exact Mass: 798.46
• IUPAC Name: [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C)cs1)C(C)C
• InChI: InChI=1S/C43H66N4O8S/c1-10-14-40(51)54-26-47(43(53)34(29(7)11-2)23-38(50)36-15-12-13-20-46(36)9)37(28(5)6)24-39(55-30(8)48)42-45-35(25-56-42)41(52)44-32(21-27(3)4)22-31-16-18-33(49)19-17-31/h16-19,25,27-29,32,34,36-37,39,49H,10-15,20-24,26H2,1-9H3,(H,44,52)/t29?,32-,34+,36-,37-,39+/m1/s1
• InChIKey: HQGWYVGFWJBJAM-NGWPIEKASA-N
• XLogP: 7.49
• TPSA: 155.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.09
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate (CID 159326501) is [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C)cs1)C(C)C.

What is the InChIKey of [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?

The InChIKey is HQGWYVGFWJBJAM-NGWPIEKASA-N. The full InChI is InChI=1S/C43H66N4O8S/c1-10-14-40(51)54-26-47(43(53)34(29(7)11-2)23-38(50)36-15-12-13-20-46(36)9)37(28(5)6)24-39(55-30(8)48)42-45-35(25-56-42)41(52)44-32(21-27(3)4)22-31-16-18-33(49)19-17-31/h16-19,25,27-29,32,34,36-37,39,49H,10-15,20-24,26H2,1-9H3,(H,44,52)/t29?,32-,34+,36-,37-,39+/m1/s1.

What are the key properties of [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate?

[[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate has a molecular weight of 799.09 g/mol, XLogP of 7.49, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,3R)-1-acetyloxy-1-[4-[[(2R)-1-(4-hydroxyphenyl)-4-methylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 159326501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).