(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid

C26H30N10O10S2 — CID 172932633

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid (PubChem CID 172932633) has the molecular formula C26H30N10O10S2 and a molecular weight of 706.72 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid
• PubChem CID: 172932633
• Molecular Formula: C26H30N10O10S2
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.16
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid
• SMILES: Nc1nc(/C(=N/O[C@@H](COc2ccc(C(=O)NC3CCNCC3)nc2)C(=O)O)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1
• InChI: InChI=1S/C26H30N10O10S2/c27-26-33-18(11-47-26)22(20(37)7-16-19(9-35-13-29-12-31-35)36(24(16)39)48(42,43)44)34-46-21(25(40)41)10-45-15-1-2-17(30-8-15)23(38)32-14-3-5-28-6-4-14/h1-2,8,11-14,16,19,21,28H,3-7,9-10H2,(H2,27,33)(H,32,38)(H,40,41)(H,42,43,44)/b34-22-/t16-,19+,21-/m0/s1
• InChIKey: YKBTUNSZNYXJCU-MFNNRZSJSA-N
• XLogP: -1.26
• TPSA: 283.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid (CID 172932633) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid is Nc1nc(/C(=N/O[C@@H](COc2ccc(C(=O)NC3CCNCC3)nc2)C(=O)O)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid?

The InChIKey is YKBTUNSZNYXJCU-MFNNRZSJSA-N. The full InChI is InChI=1S/C26H30N10O10S2/c27-26-33-18(11-47-26)22(20(37)7-16-19(9-35-13-29-12-31-35)36(24(16)39)48(42,43)44)34-46-21(25(40)41)10-45-15-1-2-17(30-8-15)23(38)32-14-3-5-28-6-4-14/h1-2,8,11-14,16,19,21,28H,3-7,9-10H2,(H2,27,33)(H,32,38)(H,40,41)(H,42,43,44)/b34-22-/t16-,19+,21-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid has a molecular weight of 706.72 g/mol, XLogP of -1.26, 15 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-[[6-(piperidin-4-ylcarbamoyl)-3-pyridinyl]oxy]propanoic acid is sourced from PubChem (CID 172932633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).