(7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H29ClN9O7S2+ — CID 172935059

About (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172935059) has the molecular formula C25H29ClN9O7S2+ and a molecular weight of 667.15 g/mol. Its IUPAC name is (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-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-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172935059
• Molecular Formula: C25H29ClN9O7S2+
• Molecular Weight: 667.15 g/mol
• Exact Mass: 666.13
• IUPAC Name: (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C25H28ClN9O7S2/c1-11(23(38)39)42-33-16(17-19(26)44-25(29)32-17)15(36)7-13-21(37)35-18(24(40)41)12(9-43-22(13)35)3-2-6-34-8-14(30-5-4-27)20(28)31-10-34/h2-3,8,10-11,13,22,28,30H,4-7,9,27H2,1H3,(H4,29,32,38,39,40,41)/p+1/b3-2+,33-16+/t11-,13+,22?/m0/s1
• InChIKey: REILGRAYUUEESY-MFAYIHPKSA-O
• XLogP: 0.29
• TPSA: 253.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.15
LogP ≤ 5	0.29
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)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-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-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172935059) is (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-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-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-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-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](O/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CSC12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is REILGRAYUUEESY-MFAYIHPKSA-O. The full InChI is InChI=1S/C25H28ClN9O7S2/c1-11(23(38)39)42-33-16(17-19(26)44-25(29)32-17)15(36)7-13-21(37)35-18(24(40)41)12(9-43-22(13)35)3-2-6-34-8-14(30-5-4-27)20(28)31-10-34/h2-3,8,10-11,13,22,28,30H,4-7,9,27H2,1H3,(H4,29,32,38,39,40,41)/p+1/b3-2+,33-16+/t11-,13+,22?/m0/s1.

What are the key properties of (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 667.15 g/mol, XLogP of 0.29, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[(3Z)-3-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(1S)-1-carboxyethoxy]imino-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172935059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).