4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid

C27H29N5O7 — CID 56835938

About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid (PubChem CID 56835938) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid
• PubChem CID: 56835938
• Molecular Formula: C27H29N5O7
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid
• SMILES: CNC(C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12)C(O)C(=O)O
• InChI: InChI=1S/C27H29N5O7/c1-15-14-31(25(36)16-7-4-3-5-8-16)11-12-32(15)26(37)22(33)18-13-29-20-17(18)9-6-10-19(20)30-24(35)21(28-2)23(34)27(38)39/h3-10,13,15,21,23,28-29,34H,11-12,14H2,1-2H3,(H,30,35)(H,38,39)/t15-,21?,23?/m1/s1
• InChIKey: MIXUYLGJTLKUBI-UWFASSMRSA-N
• XLogP: 0.70
• TPSA: 172.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid (CID 56835938) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid is CNC(C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12)C(O)C(=O)O.

What is the InChIKey of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid?

The InChIKey is MIXUYLGJTLKUBI-UWFASSMRSA-N. The full InChI is InChI=1S/C27H29N5O7/c1-15-14-31(25(36)16-7-4-3-5-8-16)11-12-32(15)26(37)22(33)18-13-29-20-17(18)9-6-10-19(20)30-24(35)21(28-2)23(34)27(38)39/h3-10,13,15,21,23,28-29,34H,11-12,14H2,1-2H3,(H,30,35)(H,38,39)/t15-,21?,23?/m1/s1.

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

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 535.56 g/mol, XLogP of 0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 56835938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).