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

C22H22N6O9 — CID 59947394

IUPAC(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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)c2ncc[nH]c2=O)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C22H22N6O9/c29-10-12(7-18(33)34)25-16(31)9-28-15-4-2-1-3-14(15)27(17(32)11-30)8-13(22(28)37)26-21(36)19-20(35)24-6-5-23-19/h1-6,10,12-13,30H,7-9,11H2,(H,24,35)(H,25,31)(H,26,36)(H,33,34)/t12-,13-/m0/s1
InChIKeyNIPCSNYRAYJDBO-STQMWFEESA-N
MW514.45 g/mol
LogP-2.60
Rot. Bonds9

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

(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947394) has the molecular formula C22H22N6O9 and a molecular weight of 514.45 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59947394
Molecular FormulaC22H22N6O9
Molecular Weight514.45 g/mol
Exact Mass514.14
IUPAC Name(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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)c2ncc[nH]c2=O)CN(C(=O)CO)c2ccccc21
InChIInChI=1S/C22H22N6O9/c29-10-12(7-18(33)34)25-16(31)9-28-15-4-2-1-3-14(15)27(17(32)11-30)8-13(22(28)37)26-21(36)19-20(35)24-6-5-23-19/h1-6,10,12-13,30H,7-9,11H2,(H,24,35)(H,25,31)(H,26,36)(H,33,34)/t12-,13-/m0/s1
InChIKeyNIPCSNYRAYJDBO-STQMWFEESA-N
XLogP-2.60
TPSA219.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947394) is (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-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)c2ncc[nH]c2=O)CN(C(=O)CO)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is NIPCSNYRAYJDBO-STQMWFEESA-N. The full InChI is InChI=1S/C22H22N6O9/c29-10-12(7-18(33)34)25-16(31)9-28-15-4-2-1-3-14(15)27(17(32)11-30)8-13(22(28)37)26-21(36)19-20(35)24-6-5-23-19/h1-6,10,12-13,30H,7-9,11H2,(H,24,35)(H,25,31)(H,26,36)(H,33,34)/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 514.45 g/mol, XLogP of -2.60, 9 rotatable bonds, 5 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-[(2-oxo-1H-pyrazine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).