(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H34N9O7S2+ — CID 172985252

About (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172985252) has the molecular formula C27H34N9O7S2+ and a molecular weight of 660.76 g/mol. Its IUPAC name is (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172985252
• Molecular Formula: C27H34N9O7S2+
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.20
• IUPAC Name: (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(CCCN)c3N)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C27H33N9O7S2/c1-27(2,25(41)42)43-34-18(16-11-45-26(31)33-16)17(37)9-15-22(38)36-19(24(39)40)13(10-44-23(15)36)5-4-8-35-12-32-20(29)14(21(35)30)6-3-7-28/h4-5,11-12,15,23H,3,6-10,28H2,1-2H3,(H7,29,30,31,33,39,40,41,42)/p+1/b5-4+,34-18-/t15-,23?/m1/s1
• InChIKey: ICHFUGRTOFNTMN-MNFRVVRQSA-O
• XLogP: 0.13
• TPSA: 267.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172985252) is (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(CCCN)c3N)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ICHFUGRTOFNTMN-MNFRVVRQSA-O. The full InChI is InChI=1S/C27H33N9O7S2/c1-27(2,25(41)42)43-34-18(16-11-45-26(31)33-16)17(37)9-15-22(38)36-19(24(39)40)13(10-44-23(15)36)5-4-8-35-12-32-20(29)14(21(35)30)6-3-7-28/h4-5,11-12,15,23H,3,6-10,28H2,1-2H3,(H7,29,30,31,33,39,40,41,42)/p+1/b5-4+,34-18-/t15-,23?/m1/s1.

What are the key properties of (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 660.76 g/mol, XLogP of 0.13, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(E)-3-[4,6-diamino-5-(3-aminopropyl)pyrimidin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172985252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).