2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

C28H39N9O9S2 — CID 172942734

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (PubChem CID 172942734) has the molecular formula C28H39N9O9S2 and a molecular weight of 709.81 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
• PubChem CID: 172942734
• Molecular Formula: C28H39N9O9S2
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.23
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
• SMILES: [H]/N=C(\N(CCCN)CCCN)N1Cc2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)C(=O)O)cc2C1
• InChI: InChI=1S/C28H39N9O9S2/c1-16-20(25(39)37(16)48(42,43)44)11-22(38)24(21-15-47-27(31)33-21)34-46-23(26(40)41)14-45-19-5-4-17-12-36(13-18(17)10-19)28(32)35(8-2-6-29)9-3-7-30/h4-5,10,15-16,20,23,32H,2-3,6-9,11-14,29-30H2,1H3,(H2,31,33)(H,40,41)(H,42,43,44)/b32-28+,34-24-/t16-,20-,23?/m0/s1
• InChIKey: QUNIAHLHBJHIBY-ZXJMRLRZSA-N
• XLogP: -0.16
• TPSA: 281.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (CID 172942734) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is [H]/N=C(\N(CCCN)CCCN)N1Cc2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)C(=O)O)cc2C1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The InChIKey is QUNIAHLHBJHIBY-ZXJMRLRZSA-N. The full InChI is InChI=1S/C28H39N9O9S2/c1-16-20(25(39)37(16)48(42,43)44)11-22(38)24(21-15-47-27(31)33-21)34-46-23(26(40)41)14-45-19-5-4-17-12-36(13-18(17)10-19)28(32)35(8-2-6-29)9-3-7-30/h4-5,10,15-16,20,23,32H,2-3,6-9,11-14,29-30H2,1H3,(H2,31,33)(H,40,41)(H,42,43,44)/b32-28+,34-24-/t16-,20-,23?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid has a molecular weight of 709.81 g/mol, XLogP of -0.16, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is sourced from PubChem (CID 172942734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).