(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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid

C39H56N6O9 — CID 164745414

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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid (PubChem CID 164745414) has the molecular formula C39H56N6O9 and a molecular weight of 752.91 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
• PubChem CID: 164745414
• Molecular Formula: C39H56N6O9
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.41
• 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C39H56N6O9/c1-22(2)28(20-23(3)34(49)41-26(37(52)53)16-19-31(48)54-45-29(46)17-18-30(45)47)44(11)36(51)33(38(4,5)6)42-35(50)32(40-9)39(7,8)25-21-43(10)27-15-13-12-14-24(25)27/h12-15,20-22,26,28,32-33,40H,16-19H2,1-11H3,(H,41,49)(H,42,50)(H,52,53)/b23-20+/t26-,28-,32-,33-/m1/s1
• InChIKey: NUBQIPCMCSBOLT-OBPVUJRUSA-N
• XLogP: 2.96
• TPSA: 196.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	2.96
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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid (CID 164745414) 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N[C@H](CCC(=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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid?

The InChIKey is NUBQIPCMCSBOLT-OBPVUJRUSA-N. The full InChI is InChI=1S/C39H56N6O9/c1-22(2)28(20-23(3)34(49)41-26(37(52)53)16-19-31(48)54-45-29(46)17-18-30(45)47)44(11)36(51)33(38(4,5)6)42-35(50)32(40-9)39(7,8)25-21-43(10)27-15-13-12-14-24(25)27/h12-15,20-22,26,28,32-33,40H,16-19H2,1-11H3,(H,41,49)(H,42,50)(H,52,53)/b23-20+/t26-,28-,32-,33-/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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid has a molecular weight of 752.91 g/mol, XLogP of 2.96, 16 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]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 164745414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).