methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate

C44H62N4O6S — CID 158925974

About methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate

methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate (PubChem CID 158925974) has the molecular formula C44H62N4O6S and a molecular weight of 775.07 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
• PubChem CID: 158925974
• Molecular Formula: C44H62N4O6S
• Molecular Weight: 775.07 g/mol
• Exact Mass: 774.44
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate
• SMILES: CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C44H62N4O6S/c1-9-29(4)35(25-39(49)37-17-13-14-22-47(37)6)43(52)48(7)38(28(2)3)26-40(50)42-46-36(27-55-42)41(51)45-34(23-30(5)44(53)54-8)24-31-18-20-33(21-19-31)32-15-11-10-12-16-32/h10-12,15-16,18-21,27-30,34-35,37-38,40,50H,9,13-14,17,22-26H2,1-8H3,(H,45,51)/t29?,30-,34+,35-,37?,38?,40+/m0/s1
• InChIKey: OQOJTFPNSCSVJE-QSIZOCOCSA-N
• XLogP: 7.36
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.07
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate (CID 158925974) is methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate is CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C[C@H](C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?

The InChIKey is OQOJTFPNSCSVJE-QSIZOCOCSA-N. The full InChI is InChI=1S/C44H62N4O6S/c1-9-29(4)35(25-39(49)37-17-13-14-22-47(37)6)43(52)48(7)38(28(2)3)26-40(50)42-46-36(27-55-42)41(51)45-34(23-30(5)44(53)54-8)24-31-18-20-33(21-19-31)32-15-11-10-12-16-32/h10-12,15-16,18-21,27-30,34-35,37-38,40,50H,9,13-14,17,22-26H2,1-8H3,(H,45,51)/t29?,30-,34+,35-,37?,38?,40+/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate?

methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate has a molecular weight of 775.07 g/mol, XLogP of 7.36, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 158925974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).