(6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N9O6S2 — CID 88675203

About (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675203) has the molecular formula C21H23N9O6S2 and a molecular weight of 561.61 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675203
• Molecular Formula: C21H23N9O6S2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.12
• IUPAC Name: (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1cccc(NC=O)n1
• InChI: InChI=1S/C21H23N9O6S2/c1-3-7-36-26-14(12-5-4-6-13(23-12)22-10-31)17(32)24-15-18(33)30-16(20(34)35)11(8-37-19(15)30)9-38-21-25-27-28-29(21)2/h4-6,10,15,19H,3,7-9H2,1-2H3,(H,24,32)(H,34,35)(H,22,23,31)/b26-14-/t15?,19-/m1/s1
• InChIKey: BHGUUKRFPAEMRB-YSSMVXEBSA-N
• XLogP: -0.17
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675203) is (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1cccc(NC=O)n1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BHGUUKRFPAEMRB-YSSMVXEBSA-N. The full InChI is InChI=1S/C21H23N9O6S2/c1-3-7-36-26-14(12-5-4-6-13(23-12)22-10-31)17(32)24-15-18(33)30-16(20(34)35)11(8-37-19(15)30)9-38-21-25-27-28-29(21)2/h4-6,10,15,19H,3,7-9H2,1-2H3,(H,24,32)(H,34,35)(H,22,23,31)/b26-14-/t15?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 561.61 g/mol, XLogP of -0.17, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(6-formamido-2-pyridinyl)-2-propoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).