[(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate

C27H43N3O5S — CID 159135188

About [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate (PubChem CID 159135188) has the molecular formula C27H43N3O5S and a molecular weight of 521.72 g/mol. Its IUPAC name is [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate
• PubChem CID: 159135188
• Molecular Formula: C27H43N3O5S
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.29
• IUPAC Name: [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(C)=O)cs1)C(C)C
• InChI: InChI=1S/C27H43N3O5S/c1-8-17(4)20(13-24(33)21-11-9-10-12-28-21)27(34)30(7)23(16(2)3)14-25(35-19(6)32)26-29-22(15-36-26)18(5)31/h15-17,20-21,23,25,28H,8-14H2,1-7H3/t17-,20-,21+,23+,25+/m0/s1
• InChIKey: KHKABPVLRTZKQM-LVTKTANJSA-N
• XLogP: 4.59
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate (CID 159135188) is [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(C)=O)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate?

The InChIKey is KHKABPVLRTZKQM-LVTKTANJSA-N. The full InChI is InChI=1S/C27H43N3O5S/c1-8-17(4)20(13-24(33)21-11-9-10-12-28-21)27(34)30(7)23(16(2)3)14-25(35-19(6)32)26-29-22(15-36-26)18(5)31/h15-17,20-21,23,25,28H,8-14H2,1-7H3/t17-,20-,21+,23+,25+/m0/s1.

What are the key properties of [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate?

[(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate has a molecular weight of 521.72 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-(4-acetyl-1,3-thiazol-2-yl)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 159135188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).