[(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C37H56N4O6S — CID 58122492

About [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 58122492) has the molecular formula C37H56N4O6S and a molecular weight of 684.94 g/mol. Its IUPAC name is [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• PubChem CID: 58122492
• Molecular Formula: C37H56N4O6S
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.39
• IUPAC Name: [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)Cc2ccccc2)cs1)C(C)C
• InChI: InChI=1S/C37H56N4O6S/c1-9-25(4)29(20-33(43)31-17-13-14-18-40(31)7)37(45)41(23-46-8)32(24(2)3)21-34(47-27(6)42)36-39-30(22-48-36)35(44)38-26(5)19-28-15-11-10-12-16-28/h10-12,15-16,22,24-26,29,31-32,34H,9,13-14,17-21,23H2,1-8H3,(H,38,44)/t25-,26+,29-,31+,32+,34+/m0/s1
• InChIKey: NYYXIKFHXMEFED-XPFOAYTOSA-N
• XLogP: 6.06
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The IUPAC name of [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 58122492) is [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The canonical SMILES for [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C)C(=O)N(COC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)Cc2ccccc2)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

The InChIKey is NYYXIKFHXMEFED-XPFOAYTOSA-N. The full InChI is InChI=1S/C37H56N4O6S/c1-9-25(4)29(20-33(43)31-17-13-14-18-40(31)7)37(45)41(23-46-8)32(24(2)3)21-34(47-27(6)42)36-39-30(22-48-36)35(44)38-26(5)19-28-15-11-10-12-16-28/h10-12,15-16,22,24-26,29,31-32,34H,9,13-14,17-21,23H2,1-8H3,(H,38,44)/t25-,26+,29-,31+,32+,34+/m0/s1.

What are the key properties of [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?

[(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 684.94 g/mol, XLogP of 6.06, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[methoxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-[4-[[(2R)-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 58122492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).