(6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H32N8O7S3 — CID 139675843

About (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139675843) has the molecular formula C27H32N8O7S3 and a molecular weight of 676.80 g/mol. Its IUPAC name is (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139675843
• Molecular Formula: C27H32N8O7S3
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.16
• IUPAC Name: (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1C2=C(CCC2)C(N)=NC1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCCC3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C27H32N8O7S3/c1-34-15-6-4-5-13(15)19(28)32-26(34)45-10-12-9-43-22-17(21(37)35(22)18(12)23(38)39)31-20(36)16(14-11-44-25(29)30-14)33-42-27(24(40)41)7-2-3-8-27/h11,17,22,26H,2-10H2,1H3,(H2,28,32)(H2,29,30)(H,31,36)(H,38,39)(H,40,41)/b33-16-/t17?,22-,26?/m1/s1
• InChIKey: UFXMOFJYGCILSE-RSVWYUISSA-N
• XLogP: 1.34
• TPSA: 226.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139675843) is (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1C2=C(CCC2)C(N)=NC1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCCC3)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UFXMOFJYGCILSE-RSVWYUISSA-N. The full InChI is InChI=1S/C27H32N8O7S3/c1-34-15-6-4-5-13(15)19(28)32-26(34)45-10-12-9-43-22-17(21(37)35(22)18(12)23(38)39)31-20(36)16(14-11-44-25(29)30-14)33-42-27(24(40)41)7-2-3-8-27/h11,17,22,26H,2-10H2,1H3,(H2,28,32)(H2,29,30)(H,31,36)(H,38,39)(H,40,41)/b33-16-/t17?,22-,26?/m1/s1.

What are the key properties of (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 676.80 g/mol, XLogP of 1.34, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(4-amino-1-methyl-2,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopentyl)oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139675843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).