3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid

C30H31N5O6 — CID 54038683

IUPAC3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid
SMILESCC(C)N(C(=O)CN1CCN(c2ccccc2)C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C1=O)c1ccccc1
InChIInChI=1S/C30H31N5O6/c1-20(2)35(24-14-7-4-8-15-24)25(36)19-33-16-17-34(23-12-5-3-6-13-23)28(38)26(27(33)37)32-30(41)31-22-11-9-10-21(18-22)29(39)40/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,39,40)(H2,31,32,41)
InChIKeyLKUAAOXYLYVFAP-UHFFFAOYSA-N
MW557.61 g/mol
LogP3.19
Rot. Bonds8

About 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid

3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid (PubChem CID 54038683) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid
PubChem CID54038683
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid
SMILESCC(C)N(C(=O)CN1CCN(c2ccccc2)C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C1=O)c1ccccc1
InChIInChI=1S/C30H31N5O6/c1-20(2)35(24-14-7-4-8-15-24)25(36)19-33-16-17-34(23-12-5-3-6-13-23)28(38)26(27(33)37)32-30(41)31-22-11-9-10-21(18-22)29(39)40/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,39,40)(H2,31,32,41)
InChIKeyLKUAAOXYLYVFAP-UHFFFAOYSA-N
XLogP3.19
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid (CID 54038683) is 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid is CC(C)N(C(=O)CN1CCN(c2ccccc2)C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C1=O)c1ccccc1.
What is the InChIKey of 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid?
The InChIKey is LKUAAOXYLYVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-20(2)35(24-14-7-4-8-15-24)25(36)19-33-16-17-34(23-12-5-3-6-13-23)28(38)26(27(33)37)32-30(41)31-22-11-9-10-21(18-22)29(39)40/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,39,40)(H2,31,32,41).
What are the key properties of 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid?
3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid has a molecular weight of 557.61 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,7-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-4-phenyl-1,4-diazepan-6-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 54038683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).