(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid

C27H26N4O6 — CID 135469124

IUPAC(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1
InChIKeyILNBQTXZIYGADS-QFIPXVFZSA-N
MW502.53 g/mol
LogP3.07
Rot. Bonds9

About (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 135469124) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid
PubChem CID135469124
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1
InChIInChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1
InChIKeyILNBQTXZIYGADS-QFIPXVFZSA-N
XLogP3.07
TPSA152.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid (CID 135469124) is (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid is Cc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc3c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
The InChIKey is ILNBQTXZIYGADS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-15-28-21-10-7-17-4-3-16(13-20(17)24(21)26(35)29-15)14-31(2)19-8-5-18(6-9-19)25(34)30-22(27(36)37)11-12-23(32)33/h3-10,13,22H,11-12,14H2,1-2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 502.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135469124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).