ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C19H25N3O4 — CID 93065338

IUPACethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N[C@H](C)CC)c2ccccc2N1
InChIInChI=1S/C19H25N3O4/c1-4-13(3)20-17(23)12-22-16-9-7-6-8-15(16)21-14(10-18(22)24)11-19(25)26-5-2/h6-10,13,21H,4-5,11-12H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyOGFREQSEQIBFKI-CYBMUJFWSA-N
MW359.43 g/mol
LogP2.20
Rot. Bonds7

About ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 93065338) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID93065338
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCOC(=O)CC1=CC(=O)N(CC(=O)N[C@H](C)CC)c2ccccc2N1
InChIInChI=1S/C19H25N3O4/c1-4-13(3)20-17(23)12-22-16-9-7-6-8-15(16)21-14(10-18(22)24)11-19(25)26-5-2/h6-10,13,21H,4-5,11-12H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyOGFREQSEQIBFKI-CYBMUJFWSA-N
XLogP2.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 93065338) is ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCOC(=O)CC1=CC(=O)N(CC(=O)N[C@H](C)CC)c2ccccc2N1.
What is the InChIKey of ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is OGFREQSEQIBFKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-13(3)20-17(23)12-22-16-9-7-6-8-15(16)21-14(10-18(22)24)11-19(25)26-5-2/h6-10,13,21H,4-5,11-12H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 359.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 93065338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).