(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid

C38H54N6O9 — CID 164745413

About (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid

(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid (PubChem CID 164745413) has the molecular formula C38H54N6O9 and a molecular weight of 738.88 g/mol. Its IUPAC name is (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid
• PubChem CID: 164745413
• Molecular Formula: C38H54N6O9
• Molecular Weight: 738.88 g/mol
• Exact Mass: 738.40
• IUPAC Name: (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)ON1C(=O)CCC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C38H54N6O9/c1-21(2)27(18-22(3)33(48)40-25(36(51)52)19-30(47)53-44-28(45)16-17-29(44)46)43(11)35(50)32(37(4,5)6)41-34(49)31(39-9)38(7,8)24-20-42(10)26-15-13-12-14-23(24)26/h12-15,18,20-21,25,27,31-32,39H,16-17,19H2,1-11H3,(H,40,48)(H,41,49)(H,51,52)/b22-18+/t25-,27-,31-,32-/m1/s1
• InChIKey: UAWLEKURDNVSOW-DCQHZTGESA-N
• XLogP: 2.57
• TPSA: 196.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.88
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
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)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid?

The IUPAC name of (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid (CID 164745413) is (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid.

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

The canonical SMILES for (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CC(=O)ON1C(=O)CCC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

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

The InChIKey is UAWLEKURDNVSOW-DCQHZTGESA-N. The full InChI is InChI=1S/C38H54N6O9/c1-21(2)27(18-22(3)33(48)40-25(36(51)52)19-30(47)53-44-28(45)16-17-29(44)46)43(11)35(50)32(37(4,5)6)41-34(49)31(39-9)38(7,8)24-20-42(10)26-15-13-12-14-23(24)26/h12-15,18,20-21,25,27,31-32,39H,16-17,19H2,1-11H3,(H,40,48)(H,41,49)(H,51,52)/b22-18+/t25-,27-,31-,32-/m1/s1.

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

(2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid has a molecular weight of 738.88 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 164745413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).