methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate

C23H26N4O4 — CID 59714657

IUPACmethyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(C)C
InChIInChI=1S/C23H26N4O4/c1-14(2)18(22(29)31-4)25-23(30)26-20-21(28)27(3)17-13-9-8-12-16(17)19(24-20)15-10-6-5-7-11-15/h5-14,18,20H,1-4H3,(H2,25,26,30)
InChIKeyLNOJKDHGNVMGRX-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.32
Rot. Bonds5

About methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate

methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate (PubChem CID 59714657) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
PubChem CID59714657
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Namemethyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(C)C
InChIInChI=1S/C23H26N4O4/c1-14(2)18(22(29)31-4)25-23(30)26-20-21(28)27(3)17-13-9-8-12-16(17)19(24-20)15-10-6-5-7-11-15/h5-14,18,20H,1-4H3,(H2,25,26,30)
InChIKeyLNOJKDHGNVMGRX-UHFFFAOYSA-N
XLogP2.32
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate (CID 59714657) is methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate is COC(=O)C(NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate?
The InChIKey is LNOJKDHGNVMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)18(22(29)31-4)25-23(30)26-20-21(28)27(3)17-13-9-8-12-16(17)19(24-20)15-10-6-5-7-11-15/h5-14,18,20H,1-4H3,(H2,25,26,30).
What are the key properties of methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate?
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate has a molecular weight of 422.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate is sourced from PubChem (CID 59714657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).