ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate

C32H54N4O6S — CID 163909544

About ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate (PubChem CID 163909544) has the molecular formula C32H54N4O6S and a molecular weight of 622.87 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 163909544
• Molecular Formula: C32H54N4O6S
• Molecular Weight: 622.87 g/mol
• Exact Mass: 622.38
• IUPAC Name: ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)C[C@@H](C)CC)n1
• InChI: InChI=1S/C32H54N4O6S/c1-10-21(6)17-27(37)42-26(30-33-23(19-43-30)32(40)41-12-3)18-25(20(4)5)36(9)31(39)28(22(7)11-2)34-29(38)24-15-13-14-16-35(24)8/h19-22,24-26,28H,10-18H2,1-9H3,(H,34,38)/t21-,22-,24+,25+,26+,28-/m0/s1
• InChIKey: QQXBMSHADVNDML-PUVASPFCSA-N
• XLogP: 5.23
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.87
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate (CID 163909544) is ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)C[C@@H](C)CC)n1.

What is the InChIKey of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is QQXBMSHADVNDML-PUVASPFCSA-N. The full InChI is InChI=1S/C32H54N4O6S/c1-10-21(6)17-27(37)42-26(30-33-23(19-43-30)32(40)41-12-3)18-25(20(4)5)36(9)31(39)28(22(7)11-2)34-29(38)24-15-13-14-16-35(24)8/h19-22,24-26,28H,10-18H2,1-9H3,(H,34,38)/t21-,22-,24+,25+,26+,28-/m0/s1.

What are the key properties of ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 622.87 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163909544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).