(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H27N5O10S — CID 10461430

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10461430) has the molecular formula C27H27N5O10S and a molecular weight of 613.61 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10461430
• Molecular Formula: C27H27N5O10S
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.15
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NNC(=O)OCc3ccccc3[N+](=O)[O-])[C@H]2SC1
• InChI: InChI=1S/C27H27N5O10S/c1-15(33)41-13-18-14-43-25-21(24(35)31(25)22(18)26(36)37)28-23(34)19(11-16-7-3-2-4-8-16)29-30-27(38)42-12-17-9-5-6-10-20(17)32(39)40/h2-10,19,21,25,29H,11-14H2,1H3,(H,28,34)(H,30,38)(H,36,37)/t19-,21-,25-/m1/s1
• InChIKey: AYEHEFZHGSMPAY-DZRGJMJISA-N
• XLogP: 1.24
• TPSA: 206.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10461430) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NNC(=O)OCc3ccccc3[N+](=O)[O-])[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AYEHEFZHGSMPAY-DZRGJMJISA-N. The full InChI is InChI=1S/C27H27N5O10S/c1-15(33)41-13-18-14-43-25-21(24(35)31(25)22(18)26(36)37)28-23(34)19(11-16-7-3-2-4-8-16)29-30-27(38)42-12-17-9-5-6-10-20(17)32(39)40/h2-10,19,21,25,29H,11-14H2,1H3,(H,28,34)(H,30,38)(H,36,37)/t19-,21-,25-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 613.61 g/mol, XLogP of 1.24, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-[2-[(2-nitrophenyl)methoxycarbonyl]hydrazinyl]-3-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10461430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).