(2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid

C38H56N6O9 — CID 167058697

About (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid

(2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 167058697) has the molecular formula C38H56N6O9 and a molecular weight of 740.90 g/mol. Its IUPAC name is (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167058697
• Molecular Formula: C38H56N6O9
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.41
• IUPAC Name: (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1
• InChI: InChI=1S/C38H56N6O9/c1-22(2)27(21-23(3)33(49)41-26(36(52)53)15-16-28(46)40-19-20-44-29(47)17-18-30(44)48)43(10)35(51)32(37(4,5)6)42-34(50)31(39-9)38(7,8)24-11-13-25(45)14-12-24/h11-14,17-18,21-22,26-27,31-32,39,45H,15-16,19-20H2,1-10H3,(H,40,46)(H,41,49)(H,42,50)(H,52,53)/b23-21+/t26-,27-,31?,32?/m1/s1
• InChIKey: MFMQEHCIDKVQJL-AIGUKGLZSA-N
• XLogP: 1.61
• TPSA: 214.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid (CID 167058697) is (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid is CNC(C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(O)cc1.

What is the InChIKey of (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

The InChIKey is MFMQEHCIDKVQJL-AIGUKGLZSA-N. The full InChI is InChI=1S/C38H56N6O9/c1-22(2)27(21-23(3)33(49)41-26(36(52)53)15-16-28(46)40-19-20-44-29(47)17-18-30(44)48)43(10)35(51)32(37(4,5)6)42-34(50)31(39-9)38(7,8)24-11-13-25(45)14-12-24/h11-14,17-18,21-22,26-27,31-32,39,45H,15-16,19-20H2,1-10H3,(H,40,46)(H,41,49)(H,42,50)(H,52,53)/b23-21+/t26-,27-,31?,32?/m1/s1.

What are the key properties of (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid?

(2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 740.90 g/mol, XLogP of 1.61, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-[[(E,4S)-4-[[2-[[3-(4-hydroxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167058697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).