methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

C31H51N3O6S — CID 158477343

About methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 158477343) has the molecular formula C31H51N3O6S and a molecular weight of 593.83 g/mol. Its IUPAC name is methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 158477343
• Molecular Formula: C31H51N3O6S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.35
• IUPAC Name: methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C31H51N3O6S/c1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7/h18,20-23,25-26H,9-17,19H2,1-8H3/t21-,22+,23-,25+,26+/m0/s1
• InChIKey: BBIPUMPISAJPMS-RNOBHQARSA-N
• XLogP: 5.68
• TPSA: 106.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
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 methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (CID 158477343) is methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is BBIPUMPISAJPMS-RNOBHQARSA-N. The full InChI is InChI=1S/C31H51N3O6S/c1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7/h18,20-23,25-26H,9-17,19H2,1-8H3/t21-,22+,23-,25+,26+/m0/s1.

What are the key properties of methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 593.83 g/mol, XLogP of 5.68, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158477343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).