methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C42H64N4O8S — CID 58391082

About methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 58391082) has the molecular formula C42H64N4O8S and a molecular weight of 785.06 g/mol. Its IUPAC name is methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 58391082
• Molecular Formula: C42H64N4O8S
• Molecular Weight: 785.06 g/mol
• Exact Mass: 784.44
• IUPAC Name: methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C42H64N4O8S/c1-10-28(4)33(24-37(48)35-18-14-15-19-45(35)7)41(50)46(20-21-52-8)36(27(2)3)25-38(54-30(6)47)40-44-34(26-55-40)39(49)43-32(22-29(5)42(51)53-9)23-31-16-12-11-13-17-31/h11-13,16-17,26-29,32-33,35-36,38H,10,14-15,18-25H2,1-9H3,(H,43,49)
• InChIKey: HZJGOUMPANHWQF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 58391082) is methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is HZJGOUMPANHWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N4O8S/c1-10-28(4)33(24-37(48)35-18-14-15-19-45(35)7)41(50)46(20-21-52-8)36(27(2)3)25-38(54-30(6)47)40-44-34(26-55-40)39(49)43-32(22-29(5)42(51)53-9)23-31-16-12-11-13-17-31/h11-13,16-17,26-29,32-33,35-36,38H,10,14-15,18-25H2,1-9H3,(H,43,49).

What are the key properties of methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 785.06 g/mol, XLogP of 6.28, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[1-acetyloxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 58391082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).