3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid

C37H54N6O8 — CID 137489866

About 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid

3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 137489866) has the molecular formula C37H54N6O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
• PubChem CID: 137489866
• Molecular Formula: C37H54N6O8
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.40
• IUPAC Name: 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(CC(=O)O)C(=O)NCCN1C(=O)C=CC1=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C37H54N6O8/c1-22(2)26(20-23(3)32(48)40-25(21-29(46)47)33(49)39-18-19-43-27(44)16-17-28(43)45)42(10)35(51)31(36(4,5)6)41-34(50)30(38-9)37(7,8)24-14-12-11-13-15-24/h11-17,20,22,25-26,30-31,38H,18-19,21H2,1-10H3,(H,39,49)(H,40,48)(H,41,50)(H,46,47)/b23-20+/t25?,26-,30-,31-/m1/s1
• InChIKey: UFRLBTOCYIXWEI-LFZBNVLDSA-N
• XLogP: 1.51
• TPSA: 194.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid (CID 137489866) is 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NC(CC(=O)O)C(=O)NCCN1C(=O)C=CC1=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is UFRLBTOCYIXWEI-LFZBNVLDSA-N. The full InChI is InChI=1S/C37H54N6O8/c1-22(2)26(20-23(3)32(48)40-25(21-29(46)47)33(49)39-18-19-43-27(44)16-17-28(43)45)42(10)35(51)31(36(4,5)6)41-34(50)30(38-9)37(7,8)24-14-12-11-13-15-24/h11-17,20,22,25-26,30-31,38H,18-19,21H2,1-10H3,(H,39,49)(H,40,48)(H,41,50)(H,46,47)/b23-20+/t25?,26-,30-,31-/m1/s1.

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

3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 710.87 g/mol, XLogP of 1.51, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 137489866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).