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

C33H53N3O7S — CID 58119976

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

[[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate (PubChem CID 58119976) has the molecular formula C33H53N3O7S and a molecular weight of 635.87 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
• PubChem CID: 58119976
• Molecular Formula: C33H53N3O7S
• Molecular Weight: 635.87 g/mol
• Exact Mass: 635.36
• IUPAC Name: [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(C)=O)cs1)C(C)C
• InChI: InChI=1S/C33H53N3O7S/c1-10-22(6)25(16-29(39)27-13-11-12-14-35(27)9)33(41)36(19-42-31(40)15-20(2)3)28(21(4)5)17-30(43-24(8)38)32-34-26(18-44-32)23(7)37/h18,20-22,25,27-28,30H,10-17,19H2,1-9H3/t22-,25-,27+,28+,30+/m0/s1
• InChIKey: JXYOYSUZUGEIEO-JVTNWIIWSA-N
• XLogP: 5.85
• TPSA: 123.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

The IUPAC name of [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate (CID 58119976) is [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate.

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

The canonical SMILES for [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)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-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate?

The InChIKey is JXYOYSUZUGEIEO-JVTNWIIWSA-N. The full InChI is InChI=1S/C33H53N3O7S/c1-10-22(6)25(16-29(39)27-13-11-12-14-35(27)9)33(41)36(19-42-31(40)15-20(2)3)28(21(4)5)17-30(43-24(8)38)32-34-26(18-44-32)23(7)37/h18,20-22,25,27-28,30H,10-17,19H2,1-9H3/t22-,25-,27+,28+,30+/m0/s1.

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

[[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate has a molecular weight of 635.87 g/mol, XLogP of 5.85, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-acetyloxy-1-(4-acetyl-1,3-thiazol-2-yl)-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]methyl 3-methylbutanoate is sourced from PubChem (CID 58119976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).