(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H29N9O15S3 — CID 54280926

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54280926) has the molecular formula C34H29N9O15S3 and a molecular weight of 899.85 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54280926
• Molecular Formula: C34H29N9O15S3
• Molecular Weight: 899.85 g/mol
• Exact Mass: 899.09
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1cc([C@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc(C)nc5nc(C(=O)O)nn45)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C34H29N9O15S3/c1-11-5-20(43-34(36-11)39-26(40-43)32(53)54)59-8-16-9-60-29-22(28(48)42(29)23(16)30(49)50)38-27(47)21(17-10-61-33(35)37-17)41-58-24(31(51)52)15-6-18(55-12(2)44)25(57-14(4)46)19(7-15)56-13(3)45/h5-7,10,22,24,29H,8-9H2,1-4H3,(H2,35,37)(H,38,47)(H,49,50)(H,51,52)(H,53,54)/t22-,24+,29-/m1/s1
• InChIKey: RQSOOMFSSWLOPP-HXVQJGFHSA-N
• XLogP: 1.02
• TPSA: 343.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.85
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54280926) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1cc([C@H](ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc(C)nc5nc(C(=O)O)nn45)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(OC(C)=O)c1OC(C)=O.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RQSOOMFSSWLOPP-HXVQJGFHSA-N. The full InChI is InChI=1S/C34H29N9O15S3/c1-11-5-20(43-34(36-11)39-26(40-43)32(53)54)59-8-16-9-60-29-22(28(48)42(29)23(16)30(49)50)38-27(47)21(17-10-61-33(35)37-17)41-58-24(31(51)52)15-6-18(55-12(2)44)25(57-14(4)46)19(7-15)56-13(3)45/h5-7,10,22,24,29H,8-9H2,1-4H3,(H2,35,37)(H,38,47)(H,49,50)(H,51,52)(H,53,54)/t22-,24+,29-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 899.85 g/mol, XLogP of 1.02, 15 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4,5-triacetyloxyphenyl)methoxy]iminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54280926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).