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

C46H67N5O10S — CID 159585485

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

(2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate (PubChem CID 159585485) has the molecular formula C46H67N5O10S and a molecular weight of 882.13 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
• PubChem CID: 159585485
• Molecular Formula: C46H67N5O10S
• Molecular Weight: 882.13 g/mol
• Exact Mass: 881.46
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@H](CC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](C[C@H](C)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)C[C@@H](C)C(=O)ON2C(=O)CCC2=O)cs1)C(C)C
• InChI: InChI=1S/C46H67N5O10S/c1-9-13-42(56)60-27-50(45(58)35(29(5)10-2)25-39(53)37-14-11-12-21-49(37)8)38(28(3)4)23-30(6)44-48-36(26-62-44)43(57)47-33(24-32-15-17-34(52)18-16-32)22-31(7)46(59)61-51-40(54)19-20-41(51)55/h15-18,26,28-31,33,35,37-38,52H,9-14,19-25,27H2,1-8H3,(H,47,57)/t29?,30-,31+,33-,35+,37-,38-/m0/s1
• InChIKey: SALBSRSOKYXHKJ-FCWMRIFBSA-N
• XLogP: 6.58
• TPSA: 192.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.13
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate (CID 159585485) is (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate is CCCC(=O)OCN(C(=O)[C@H](CC(=O)[C@@H]1CCCCN1C)C(C)CC)[C@@H](C[C@H](C)c1nc(C(=O)N[C@H](Cc2ccc(O)cc2)C[C@@H](C)C(=O)ON2C(=O)CCC2=O)cs1)C(C)C.

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

The InChIKey is SALBSRSOKYXHKJ-FCWMRIFBSA-N. The full InChI is InChI=1S/C46H67N5O10S/c1-9-13-42(56)60-27-50(45(58)35(29(5)10-2)25-39(53)37-14-11-12-21-49(37)8)38(28(3)4)23-30(6)44-48-36(26-62-44)43(57)47-33(24-32-15-17-34(52)18-16-32)22-31(7)46(59)61-51-40(54)19-20-41(51)55/h15-18,26,28-31,33,35,37-38,52H,9-14,19-25,27H2,1-8H3,(H,47,57)/t29?,30-,31+,33-,35+,37-,38-/m0/s1.

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

(2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate has a molecular weight of 882.13 g/mol, XLogP of 6.58, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2R,4S)-4-[[2-[(2S,4S)-4-[butanoyloxymethyl-[(2R)-3-methyl-2-[2-[(2S)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoate is sourced from PubChem (CID 159585485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).