ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate

C28H28N4O4 — CID 10323073

IUPACethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O4/c1-3-36-24(33)18-32-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)30-26(27(32)34)31-28(35)29-19(2)20-12-6-4-7-13-20/h4-17,19,26H,3,18H2,1-2H3,(H2,29,31,35)/t19-,26?/m0/s1
InChIKeyGGAUMLUJTJWGNY-SXMXNQBWSA-N
MW484.56 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate

ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 10323073) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID10323073
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N4O4/c1-3-36-24(33)18-32-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)30-26(27(32)34)31-28(35)29-19(2)20-12-6-4-7-13-20/h4-17,19,26H,3,18H2,1-2H3,(H2,29,31,35)/t19-,26?/m0/s1
InChIKeyGGAUMLUJTJWGNY-SXMXNQBWSA-N
XLogP3.82
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate (CID 10323073) is ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)C(NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is GGAUMLUJTJWGNY-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-36-24(33)18-32-23-17-11-10-16-22(23)25(21-14-8-5-9-15-21)30-26(27(32)34)31-28(35)29-19(2)20-12-6-4-7-13-20/h4-17,19,26H,3,18H2,1-2H3,(H2,29,31,35)/t19-,26?/m0/s1.
What are the key properties of ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate?
ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 484.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-5-phenyl-3-[[(1S)-1-phenylethyl]carbamoylamino]-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 10323073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).