(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H29N5O9 — CID 130434356

About (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 130434356) has the molecular formula C25H29N5O9 and a molecular weight of 543.53 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 130434356
• Molecular Formula: C25H29N5O9
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](C(=O)NCC(N)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H29N5O9/c1-12-17(11-28-8-7-15(10-28)22(33)27-9-18(26)32)21(29-20(12)19(13(2)31)23(29)34)25(36)39-24(35)14-3-5-16(6-4-14)30(37)38/h3-6,12-13,15,19-20,31H,7-11H2,1-2H3,(H2,26,32)(H,27,33)/t12-,13+,15-,19?,20+/m0/s1
• InChIKey: ARUVKZDAXDDEHN-DNYJEIKKSA-N
• XLogP: -0.69
• TPSA: 202.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 130434356) is (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN3CC[C@H](C(=O)NCC(N)=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is ARUVKZDAXDDEHN-DNYJEIKKSA-N. The full InChI is InChI=1S/C25H29N5O9/c1-12-17(11-28-8-7-15(10-28)22(33)27-9-18(26)32)21(29-20(12)19(13(2)31)23(29)34)25(36)39-24(35)14-3-5-16(6-4-14)30(37)38/h3-6,12-13,15,19-20,31H,7-11H2,1-2H3,(H2,26,32)(H,27,33)/t12-,13+,15-,19?,20+/m0/s1.

What are the key properties of (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 543.53 g/mol, XLogP of -0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrobenzoyl) (4S,5R)-3-[[(3S)-3-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 130434356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).