methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate

C27H28N4O8 — CID 56835939

IUPACmethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate
SMILESCOC(=O)C(O)C(O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C27H28N4O8/c1-15-14-30(25(36)16-7-4-3-5-8-16)11-12-31(15)26(37)21(32)18-13-28-20-17(18)9-6-10-19(20)29-24(35)22(33)23(34)27(38)39-2/h3-10,13,15,22-23,28,33-34H,11-12,14H2,1-2H3,(H,29,35)/t15-,22?,23?/m1/s1
InChIKeyLWQMSAUOLYVYCF-CGDGTSQQSA-N
MW536.54 g/mol
LogP0.56
Rot. Bonds7

About methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate

methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate (PubChem CID 56835939) has the molecular formula C27H28N4O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate
PubChem CID56835939
Molecular FormulaC27H28N4O8
Molecular Weight536.54 g/mol
Exact Mass536.19
IUPAC Namemethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate
SMILESCOC(=O)C(O)C(O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C27H28N4O8/c1-15-14-30(25(36)16-7-4-3-5-8-16)11-12-31(15)26(37)21(32)18-13-28-20-17(18)9-6-10-19(20)29-24(35)22(33)23(34)27(38)39-2/h3-10,13,15,22-23,28,33-34H,11-12,14H2,1-2H3,(H,29,35)/t15-,22?,23?/m1/s1
InChIKeyLWQMSAUOLYVYCF-CGDGTSQQSA-N
XLogP0.56
TPSA169.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate (CID 56835939) is methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate is COC(=O)C(O)C(O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is LWQMSAUOLYVYCF-CGDGTSQQSA-N. The full InChI is InChI=1S/C27H28N4O8/c1-15-14-30(25(36)16-7-4-3-5-8-16)11-12-31(15)26(37)21(32)18-13-28-20-17(18)9-6-10-19(20)29-24(35)22(33)23(34)27(38)39-2/h3-10,13,15,22-23,28,33-34H,11-12,14H2,1-2H3,(H,29,35)/t15-,22?,23?/m1/s1.
What are the key properties of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate?
methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 536.54 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 56835939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).