(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H29N7O8S2 — CID 173329051

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173329051) has the molecular formula C26H29N7O8S2 and a molecular weight of 631.69 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173329051
• Molecular Formula: C26H29N7O8S2
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.15
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1CCC(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3SC2)CC1
• InChI: InChI=1S/C26H29N7O8S2/c1-2-9-41-26(39)32-7-4-12(5-8-32)16(13-3-6-28-20(13)34)14-10-42-23-18(22(36)33(23)19(14)24(37)38)30-21(35)17(31-40)15-11-43-25(27)29-15/h2,11-12,18,23,40H,1,3-10H2,(H2,27,29)(H,28,34)(H,30,35)(H,37,38)/t18-,23-/m1/s1
• InChIKey: KXSDYLNDGXDVMH-WZONZLPQSA-N
• XLogP: 0.49
• TPSA: 216.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173329051) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCOC(=O)N1CCC(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO)c4csc(N)n4)[C@H]3SC2)CC1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KXSDYLNDGXDVMH-WZONZLPQSA-N. The full InChI is InChI=1S/C26H29N7O8S2/c1-2-9-41-26(39)32-7-4-12(5-8-32)16(13-3-6-28-20(13)34)14-10-42-23-18(22(36)33(23)19(14)24(37)38)30-21(35)17(31-40)15-11-43-25(27)29-15/h2,11-12,18,23,40H,1,3-10H2,(H2,27,29)(H,28,34)(H,30,35)(H,37,38)/t18-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-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-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 631.69 g/mol, XLogP of 0.49, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-(1-prop-2-enoxycarbonylpiperidin-4-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).