2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate

C105H105N17O25 — CID 157222480

About 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate

2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate (PubChem CID 157222480) has the molecular formula C105H105N17O25 and a molecular weight of 2005.09 g/mol. Its IUPAC name is 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate
• PubChem CID: 157222480
• Molecular Formula: C105H105N17O25
• Molecular Weight: 2005.09 g/mol
• Exact Mass: 2003.75
• IUPAC Name: 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)/C=C/C(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C(O)C(N)C(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)CCC(=O)O)cccc12
• InChI: InChI=1S/C27H28N4O6.C26H27N5O7.C26H26N4O6.C26H24N4O6/c1-17-16-30(26(35)18-7-4-3-5-8-18)13-14-31(17)27(36)25(34)20-15-28-24-19(20)9-6-10-21(24)29-22(32)11-12-23(33)37-2;1-14-13-30(24(35)15-6-3-2-4-7-15)10-11-31(14)25(36)21(32)17-12-28-20-16(17)8-5-9-18(20)29-23(34)22(33)19(27)26(37)38;2*1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h3-10,15,17,28H,11-14,16H2,1-2H3,(H,29,32);2-9,12,14,19,22,28,33H,10-11,13,27H2,1H3,(H,29,34)(H,37,38);2-9,14,16,27H,10-13,15H2,1H3,(H,28,31)(H,32,33);2-11,14,16,27H,12-13,15H2,1H3,(H,28,31)(H,32,33)/b;;;11-10+/t17-;14-,19?,22?;2*16-/m1111/s1
• InChIKey: ATDRGLBZAKDLLQ-YECGNTCBSA-N
• XLogP: 7.88
• TPSA: 594.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.09
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate?

The IUPAC name of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate (CID 157222480) is 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate?

The canonical SMILES for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)/C=C/C(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C(O)C(N)C(=O)O)cccc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)CCC(=O)O)cccc12.

What is the InChIKey of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate?

The InChIKey is ATDRGLBZAKDLLQ-YECGNTCBSA-N. The full InChI is InChI=1S/C27H28N4O6.C26H27N5O7.C26H26N4O6.C26H24N4O6/c1-17-16-30(26(35)18-7-4-3-5-8-18)13-14-31(17)27(36)25(34)20-15-28-24-19(20)9-6-10-21(24)29-22(32)11-12-23(33)37-2;1-14-13-30(24(35)15-6-3-2-4-7-15)10-11-31(14)25(36)21(32)17-12-28-20-16(17)8-5-9-18(20)29-23(34)22(33)19(27)26(37)38;2*1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h3-10,15,17,28H,11-14,16H2,1-2H3,(H,29,32);2-9,12,14,19,22,28,33H,10-11,13,27H2,1H3,(H,29,34)(H,37,38);2-9,14,16,27H,10-13,15H2,1H3,(H,28,31)(H,32,33);2-11,14,16,27H,12-13,15H2,1H3,(H,28,31)(H,32,33)/b;;;11-10+/t17-;14-,19?,22?;2*16-/m1111/s1.

What are the key properties of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate?

2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate has a molecular weight of 2005.09 g/mol, XLogP of 7.88, 27 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid;4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid;(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid;methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 157222480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).