(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H35N11O11S2 — CID 88992233

IUPAC(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)/C=C/CN4CN=C(C(=C4)NCCNC(=O)C5=CC(=O)C(=CN5O)O)N)C(=O)O
InChIInChI=1S/C31H35N11O11S2/c1-31(2,29(50)51)53-39-20(16-12-55-30(33)37-16)25(46)38-21-26(47)42-22(28(48)49)14(11-54-27(21)42)4-3-7-40-9-15(23(32)36-13-40)34-5-6-35-24(45)17-8-18(43)19(44)10-41(17)52/h3-4,8-10,12,21,27,34,44,52H,5-7,11,13H2,1-2H3,(H2,32,36)(H2,33,37)(H,35,45)(H,38,46)(H,48,49)(H,50,51)/b4-3+,39-20-/t21-,27?/m1/s1
InChIKeyDGUQBNIJGOBOAU-SPGXZCGJSA-N
MW801.80 g/mol
LogP-0.50
Rot. Bonds15

About (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88992233) has the molecular formula C31H35N11O11S2 and a molecular weight of 801.80 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88992233
Molecular FormulaC31H35N11O11S2
Molecular Weight801.80 g/mol
Exact Mass801.20
IUPAC Name(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)/C=C/CN4CN=C(C(=C4)NCCNC(=O)C5=CC(=O)C(=CN5O)O)N)C(=O)O
InChIInChI=1S/C31H35N11O11S2/c1-31(2,29(50)51)53-39-20(16-12-55-30(33)37-16)25(46)38-21-26(47)42-22(28(48)49)14(11-54-27(21)42)4-3-7-40-9-15(23(32)36-13-40)34-5-6-35-24(45)17-8-18(43)19(44)10-41(17)52/h3-4,8-10,12,21,27,34,44,52H,5-7,11,13H2,1-2H3,(H2,32,36)(H2,33,37)(H,35,45)(H,38,46)(H,48,49)(H,50,51)/b4-3+,39-20-/t21-,27?/m1/s1
InChIKeyDGUQBNIJGOBOAU-SPGXZCGJSA-N
XLogP-0.50
TPSA382.00 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms55
Complexity1880

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.80
LogP ≤ 5-0.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88992233) is (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)/C=C/CN4CN=C(C(=C4)NCCNC(=O)C5=CC(=O)C(=CN5O)O)N)C(=O)O.
What is the InChIKey of (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DGUQBNIJGOBOAU-SPGXZCGJSA-N. The full InChI is InChI=1S/C31H35N11O11S2/c1-31(2,29(50)51)53-39-20(16-12-55-30(33)37-16)25(46)38-21-26(47)42-22(28(48)49)14(11-54-27(21)42)4-3-7-40-9-15(23(32)36-13-40)34-5-6-35-24(45)17-8-18(43)19(44)10-41(17)52/h3-4,8-10,12,21,27,34,44,52H,5-7,11,13H2,1-2H3,(H2,32,36)(H2,33,37)(H,35,45)(H,38,46)(H,48,49)(H,50,51)/b4-3+,39-20-/t21-,27?/m1/s1.
What are the key properties of (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 801.80 g/mol, XLogP of -0.50, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(E)-3-[4-amino-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]-2H-pyrimidin-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).