2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

C39H59N5O9 — CID 175036842

About 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid

2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (PubChem CID 175036842) has the molecular formula C39H59N5O9 and a molecular weight of 741.93 g/mol. Its IUPAC name is 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• PubChem CID: 175036842
• Molecular Formula: C39H59N5O9
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.43
• IUPAC Name: 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C39H59N5O9/c1-22(2)28(20-23(3)32(47)40-26(35(50)51)18-19-29(45)46)44(13)34(49)31(37(4,5)6)41-33(48)30(42-36(52)53-38(7,8)9)39(10,11)25-21-43(12)27-17-15-14-16-24(25)27/h14-17,20-22,26,28,30-31H,18-19H2,1-13H3,(H,40,47)(H,41,48)(H,42,52)(H,45,46)(H,50,51)/b23-20+
• InChIKey: UYXKLNROVKLVQD-BSYVCWPDSA-N
• XLogP: 4.74
• TPSA: 196.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid (CID 175036842) is 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

The InChIKey is UYXKLNROVKLVQD-BSYVCWPDSA-N. The full InChI is InChI=1S/C39H59N5O9/c1-22(2)28(20-23(3)32(47)40-26(35(50)51)18-19-29(45)46)44(13)34(49)31(37(4,5)6)41-33(48)30(42-36(52)53-38(7,8)9)39(10,11)25-21-43(12)27-17-15-14-16-24(25)27/h14-17,20-22,26,28,30-31H,18-19H2,1-13H3,(H,40,47)(H,41,48)(H,42,52)(H,45,46)(H,50,51)/b23-20+.

What are the key properties of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid?

2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid has a molecular weight of 741.93 g/mol, XLogP of 4.74, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 175036842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).