(6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H35N3O17P2S — CID 21308174

About (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 21308174) has the molecular formula C21H35N3O17P2S and a molecular weight of 695.53 g/mol. Its IUPAC name is (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 21308174
• Molecular Formula: C21H35N3O17P2S
• Molecular Weight: 695.53 g/mol
• Exact Mass: 695.12
• IUPAC Name: (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOOP(=O)(OOCC)C(CC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21)P(=O)(OOCC)OOCC
• InChI: InChI=1S/C21H35N3O17P2S/c1-6-34-38-42(30,39-35-7-2)15(43(31,40-36-8-3)41-37-9-4)10-14(25)23-21(32-5)18(28)24-16(17(26)27)13(11-33-20(22)29)12-44-19(21)24/h15,19H,6-12H2,1-5H3,(H2,22,29)(H,23,25)(H,26,27)/t19-,21-/m0/s1
• InChIKey: BSSKSNVMHPXQMS-FPOVZHCZSA-N
• XLogP: 1.77
• TPSA: 256.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.53
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 21308174) is (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOOP(=O)(OOCC)C(CC(=O)N[C@]1(OC)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21)P(=O)(OOCC)OOCC.

What is the InChIKey of (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BSSKSNVMHPXQMS-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H35N3O17P2S/c1-6-34-38-42(30,39-35-7-2)15(43(31,40-36-8-3)41-37-9-4)10-14(25)23-21(32-5)18(28)24-16(17(26)27)13(11-33-20(22)29)12-44-19(21)24/h15,19H,6-12H2,1-5H3,(H2,22,29)(H,23,25)(H,26,27)/t19-,21-/m0/s1.

What are the key properties of (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 695.53 g/mol, XLogP of 1.77, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 21308174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).