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

C34H31N5O6 — CID 10841357

IUPAC4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C34H31N5O6/c1-22(2)38(25-11-5-3-6-12-25)29(40)21-37-27-15-9-10-16-28(27)39(26-13-7-4-8-14-26)32(42)30(31(37)41)36-34(45)35-24-19-17-23(18-20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)
InChIKeyMJTJINSFQNRDBN-UHFFFAOYSA-N
MW605.65 g/mol
LogP5.03
Rot. Bonds8

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

4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 10841357) has the molecular formula C34H31N5O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
PubChem CID10841357
Molecular FormulaC34H31N5O6
Molecular Weight605.65 g/mol
Exact Mass605.23
IUPAC Name4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
SMILESCC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C34H31N5O6/c1-22(2)38(25-11-5-3-6-12-25)29(40)21-37-27-15-9-10-16-28(27)39(26-13-7-4-8-14-26)32(42)30(31(37)41)36-34(45)35-24-19-17-23(18-20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)
InChIKeyMJTJINSFQNRDBN-UHFFFAOYSA-N
XLogP5.03
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.03
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 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 10841357) is 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1.
What is the InChIKey of 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
The InChIKey is MJTJINSFQNRDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O6/c1-22(2)38(25-11-5-3-6-12-25)29(40)21-37-27-15-9-10-16-28(27)39(26-13-7-4-8-14-26)32(42)30(31(37)41)36-34(45)35-24-19-17-23(18-20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45).
What are the key properties of 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?
4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 605.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 10841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).