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

C24H26N6O10 — CID 59947727

IUPAC(3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCOc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)c(OC)n1
InChIInChI=1S/C24H26N6O10/c1-39-18-8-25-21(23(28-18)40-2)22(37)27-14-9-29(19(34)12-32)15-5-3-4-6-16(15)30(24(14)38)10-17(33)26-13(11-31)7-20(35)36/h3-6,8,11,13-14,32H,7,9-10,12H2,1-2H3,(H,26,33)(H,27,37)(H,35,36)/t13-,14-/m0/s1
InChIKeyPZQULADOBWBMIZ-KBPBESRZSA-N
MW558.50 g/mol
LogP-1.88
Rot. Bonds11

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

(3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947727) has the molecular formula C24H26N6O10 and a molecular weight of 558.50 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
PubChem CID59947727
Molecular FormulaC24H26N6O10
Molecular Weight558.50 g/mol
Exact Mass558.17
IUPAC Name(3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
SMILESCOc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)c(OC)n1
InChIInChI=1S/C24H26N6O10/c1-39-18-8-25-21(23(28-18)40-2)22(37)27-14-9-29(19(34)12-32)15-5-3-4-6-16(15)30(24(14)38)10-17(33)26-13(11-31)7-20(35)36/h3-6,8,11,13-14,32H,7,9-10,12H2,1-2H3,(H,26,33)(H,27,37)(H,35,36)/t13-,14-/m0/s1
InChIKeyPZQULADOBWBMIZ-KBPBESRZSA-N
XLogP-1.88
TPSA217.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947727) is (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is COc1cnc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)c(OC)n1.
What is the InChIKey of (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is PZQULADOBWBMIZ-KBPBESRZSA-N. The full InChI is InChI=1S/C24H26N6O10/c1-39-18-8-25-21(23(28-18)40-2)22(37)27-14-9-29(19(34)12-32)15-5-3-4-6-16(15)30(24(14)38)10-17(33)26-13(11-31)7-20(35)36/h3-6,8,11,13-14,32H,7,9-10,12H2,1-2H3,(H,26,33)(H,27,37)(H,35,36)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 558.50 g/mol, XLogP of -1.88, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-3-[(3,5-dimethoxypyrazine-2-carbonyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).