(7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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

C31H37N12O11S2+ — CID 172980700

About (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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 172980700) has the molecular formula C31H37N12O11S2+ and a molecular weight of 817.84 g/mol. Its IUPAC name is (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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: 172980700
• Molecular Formula: C31H37N12O11S2+
• Molecular Weight: 817.84 g/mol
• Exact Mass: 817.21
• IUPAC Name: (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(NCCN)c(NCCNC(=O)c4cc(=O)c(O)cn4O)c3)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C31H36N12O11S2/c1-31(2,29(51)52)54-40-20(16-12-56-30(33)38-16)25(47)39-21-26(48)43-22(28(49)50)14(11-55-27(21)43)8-41-9-15(23(37-13-41)35-4-3-32)34-5-6-36-24(46)17-7-18(44)19(45)10-42(17)53/h7,9-10,12-13,21,27,34,53H,3-6,8,11,32H2,1-2H3,(H7,33,36,38,39,45,46,47,49,50,51,52)/p+1/b40-20-/t21-,27?/m1/s1
• InChIKey: PVCJHNGRZBOZEO-JOFQNDCWSA-O
• XLogP: -2.25
• TPSA: 342.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.84
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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 172980700) is (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(NCCN)c(NCCNC(=O)c4cc(=O)c(O)cn4O)c3)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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 PVCJHNGRZBOZEO-JOFQNDCWSA-O. The full InChI is InChI=1S/C31H36N12O11S2/c1-31(2,29(51)52)54-40-20(16-12-56-30(33)38-16)25(47)39-21-26(48)43-22(28(49)50)14(11-55-27(21)43)8-41-9-15(23(37-13-41)35-4-3-32)34-5-6-36-24(46)17-7-18(44)19(45)10-42(17)53/h7,9-10,12-13,21,27,34,53H,3-6,8,11,32H2,1-2H3,(H7,33,36,38,39,45,46,47,49,50,51,52)/p+1/b40-20-/t21-,27?/m1/s1.

What are the key properties of (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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 817.84 g/mol, XLogP of -2.25, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[[4-(2-aminoethylamino)-5-[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethylamino]pyrimidin-1-ium-1-yl]methyl]-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 172980700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).