3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid

C20H19BrN4O3 — CID 142727975

IUPAC3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
SMILESCC(=O)C/N=C1/Nc2ccc(Br)cc2C(c2ccccn2)=N[C@H]1CCC(=O)O
InChIInChI=1S/C20H19BrN4O3/c1-12(26)11-23-20-17(7-8-18(27)28)24-19(16-4-2-3-9-22-16)14-10-13(21)5-6-15(14)25-20/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyYMMNGSSPNMXGII-KRWDZBQOSA-N
MW443.30 g/mol
LogP3.33
Rot. Bonds6

About 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid

3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid (PubChem CID 142727975) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
PubChem CID142727975
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
SMILESCC(=O)C/N=C1/Nc2ccc(Br)cc2C(c2ccccn2)=N[C@H]1CCC(=O)O
InChIInChI=1S/C20H19BrN4O3/c1-12(26)11-23-20-17(7-8-18(27)28)24-19(16-4-2-3-9-22-16)14-10-13(21)5-6-15(14)25-20/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1
InChIKeyYMMNGSSPNMXGII-KRWDZBQOSA-N
XLogP3.33
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid (CID 142727975) is 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid is CC(=O)C/N=C1/Nc2ccc(Br)cc2C(c2ccccn2)=N[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
The InChIKey is YMMNGSSPNMXGII-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-12(26)11-23-20-17(7-8-18(27)28)24-19(16-4-2-3-9-22-16)14-10-13(21)5-6-15(14)25-20/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,25)(H,27,28)/t17-/m0/s1.
What are the key properties of 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid?
3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid has a molecular weight of 443.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid is sourced from PubChem (CID 142727975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).