(2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid

C38H56N6O10S — CID 166894865

About (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid

(2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 166894865) has the molecular formula C38H56N6O10S and a molecular weight of 788.96 g/mol. Its IUPAC name is (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
• PubChem CID: 166894865
• Molecular Formula: C38H56N6O10S
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.38
• IUPAC Name: (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SCCC(=O)O)C1=O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C38H56N6O10S/c1-23(16-19-43(8)35(52)31(37(2,3)4)42-33(50)30(39-7)38(5,6)24-12-10-9-11-13-24)32(49)41-25(36(53)54)14-15-27(45)40-18-20-44-28(46)22-26(34(44)51)55-21-17-29(47)48/h9-13,16,25-26,30-31,39H,14-15,17-22H2,1-8H3,(H,40,45)(H,41,49)(H,42,50)(H,47,48)(H,53,54)/b23-16+/t25-,26?,30?,31?/m1/s1
• InChIKey: BWAOJMPREIAJGR-QGGITRFPSA-N
• XLogP: 1.29
• TPSA: 231.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid (CID 166894865) is (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)CC(SCCC(=O)O)C1=O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

The InChIKey is BWAOJMPREIAJGR-QGGITRFPSA-N. The full InChI is InChI=1S/C38H56N6O10S/c1-23(16-19-43(8)35(52)31(37(2,3)4)42-33(50)30(39-7)38(5,6)24-12-10-9-11-13-24)32(49)41-25(36(53)54)14-15-27(45)40-18-20-44-28(46)22-26(34(44)51)55-21-17-29(47)48/h9-13,16,25-26,30-31,39H,14-15,17-22H2,1-8H3,(H,40,45)(H,41,49)(H,42,50)(H,47,48)(H,53,54)/b23-16+/t25-,26?,30?,31?/m1/s1.

What are the key properties of (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid?

(2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 788.96 g/mol, XLogP of 1.29, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]ethylamino]-2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).