ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate

C23H23N7O5 — CID 91822750

IUPACethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(NC(=O)CCC3NC(=O)c4ccccc4NC3=O)c2)n1
InChIInChI=1S/C23H23N7O5/c1-2-35-20(32)13-30-28-21(27-29-30)14-6-5-7-15(12-14)24-19(31)11-10-18-23(34)25-17-9-4-3-8-16(17)22(33)26-18/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,31)(H,25,34)(H,26,33)
InChIKeyDTADQYHFLJSALW-UHFFFAOYSA-N
MW477.48 g/mol
LogP1.37
Rot. Bonds8

About ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate

ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate (PubChem CID 91822750) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate
PubChem CID91822750
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Nameethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2cccc(NC(=O)CCC3NC(=O)c4ccccc4NC3=O)c2)n1
InChIInChI=1S/C23H23N7O5/c1-2-35-20(32)13-30-28-21(27-29-30)14-6-5-7-15(12-14)24-19(31)11-10-18-23(34)25-17-9-4-3-8-16(17)22(33)26-18/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,31)(H,25,34)(H,26,33)
InChIKeyDTADQYHFLJSALW-UHFFFAOYSA-N
XLogP1.37
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(2-methyltetrazol-5-yl)phenyl]propanamide
CID 91640054
N-(3-chloro-4-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465756
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 124864631
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]propanamide
CID 75356712
N-(4-bromo-2-methylphenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465752
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-4-yl)propanamide
CID 75465784
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 75531808
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 122170060
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate (CID 91822750) is ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2cccc(NC(=O)CCC3NC(=O)c4ccccc4NC3=O)c2)n1.
What is the InChIKey of ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate?
The InChIKey is DTADQYHFLJSALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-2-35-20(32)13-30-28-21(27-29-30)14-6-5-7-15(12-14)24-19(31)11-10-18-23(34)25-17-9-4-3-8-16(17)22(33)26-18/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,31)(H,25,34)(H,26,33).
What are the key properties of ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate?
ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate has a molecular weight of 477.48 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-[3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanoylamino]phenyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 91822750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).