(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C22H22N6O8 — CID 59947311

IUPAC(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C22H22N6O8/c29-11-13(7-20(33)34)25-18(31)10-28-17-4-2-1-3-16(17)27(19(32)12-30)9-15(22(28)36)26-21(35)14-8-23-5-6-24-14/h1-6,8,11,13,15,30H,7,9-10,12H2,(H,25,31)(H,26,35)(H,33,34)/t13-,15-/m0/s1
InChIKeyWAICQAWFFIAJLF-ZFWWWQNUSA-N
MW498.45 g/mol
LogP-1.89
Rot. Bonds9

About (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947311) has the molecular formula C22H22N6O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59947311
Molecular FormulaC22H22N6O8
Molecular Weight498.45 g/mol
Exact Mass498.15
IUPAC Name(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C22H22N6O8/c29-11-13(7-20(33)34)25-18(31)10-28-17-4-2-1-3-16(17)27(19(32)12-30)9-15(22(28)36)26-21(35)14-8-23-5-6-24-14/h1-6,8,11,13,15,30H,7,9-10,12H2,(H,25,31)(H,26,35)(H,33,34)/t13-,15-/m0/s1
InChIKeyWAICQAWFFIAJLF-ZFWWWQNUSA-N
XLogP-1.89
TPSA199.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947311) is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cnccn2)CN(C(=O)CO)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is WAICQAWFFIAJLF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H22N6O8/c29-11-13(7-20(33)34)25-18(31)10-28-17-4-2-1-3-16(17)27(19(32)12-30)9-15(22(28)36)26-21(35)14-8-23-5-6-24-14/h1-6,8,11,13,15,30H,7,9-10,12H2,(H,25,31)(H,26,35)(H,33,34)/t13-,15-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 498.45 g/mol, XLogP of -1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-(pyrazine-2-carbonylamino)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).