ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate

C28H28N4O5 — CID 10074702

IUPACethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O5/c1-3-37-24(33)16-17-32-23-15-8-7-14-22(23)25(19-10-5-4-6-11-19)30-26(27(32)34)31-28(35)29-20-12-9-13-21(18-20)36-2/h4-15,18,26H,3,16-17H2,1-2H3,(H2,29,31,35)
InChIKeyWUFKOEJNDDCQJA-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.98
Rot. Bonds8

About ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate

ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate (PubChem CID 10074702) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
PubChem CID10074702
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Nameethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O5/c1-3-37-24(33)16-17-32-23-15-8-7-14-22(23)25(19-10-5-4-6-11-19)30-26(27(32)34)31-28(35)29-20-12-9-13-21(18-20)36-2/h4-15,18,26H,3,16-17H2,1-2H3,(H2,29,31,35)
InChIKeyWUFKOEJNDDCQJA-UHFFFAOYSA-N
XLogP3.98
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate (CID 10074702) is ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate is CCOC(=O)CCN1C(=O)C(NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The InChIKey is WUFKOEJNDDCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-3-37-24(33)16-17-32-23-15-8-7-14-22(23)25(19-10-5-4-6-11-19)30-26(27(32)34)31-28(35)29-20-12-9-13-21(18-20)36-2/h4-15,18,26H,3,16-17H2,1-2H3,(H2,29,31,35).
What are the key properties of ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate has a molecular weight of 500.56 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(3-methoxyphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate is sourced from PubChem (CID 10074702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).