(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H32Cl2N4O10 — CID 146620477

About (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 146620477) has the molecular formula C29H32Cl2N4O10 and a molecular weight of 667.50 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 146620477
• Molecular Formula: C29H32Cl2N4O10
• Molecular Weight: 667.50 g/mol
• Exact Mass: 666.15
• IUPAC Name: (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(CCNC(=O)c3ccc(O)c(O)c3Cl)CCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H32Cl2N4O10/c1-12-16(23(29(44)45)35-22(12)19(13(2)36)28(35)43)11-34(9-7-32-26(41)14-3-5-17(37)24(39)20(14)30)10-8-33-27(42)15-4-6-18(38)25(40)21(15)31/h3-6,12-13,19,22,36-40H,7-11H2,1-2H3,(H,32,41)(H,33,42)(H,44,45)/t12-,13+,19+,22+/m0/s1
• InChIKey: AONBTQJGVAQUAQ-YBRVGAOZSA-N
• XLogP: 1.47
• TPSA: 220.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.50
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 146620477) is (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(CCNC(=O)c3ccc(O)c(O)c3Cl)CCNC(=O)c3ccc(O)c(O)c3Cl)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AONBTQJGVAQUAQ-YBRVGAOZSA-N. The full InChI is InChI=1S/C29H32Cl2N4O10/c1-12-16(23(29(44)45)35-22(12)19(13(2)36)28(35)43)11-34(9-7-32-26(41)14-3-5-17(37)24(39)20(14)30)10-8-33-27(42)15-4-6-18(38)25(40)21(15)31/h3-6,12-13,19,22,36-40H,7-11H2,1-2H3,(H,32,41)(H,33,42)(H,44,45)/t12-,13+,19+,22+/m0/s1.

What are the key properties of (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 667.50 g/mol, XLogP of 1.47, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 146620477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).