(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate

C30H42N10O12S2 — CID 155126225

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate (PubChem CID 155126225) has the molecular formula C30H42N10O12S2 and a molecular weight of 798.86 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate
• PubChem CID: 155126225
• Molecular Formula: C30H42N10O12S2
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.24
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(C4CNC(NC(CN)CN)=[NH+]C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=C[O-]
• InChI: InChI=1S/C29H40N10O10S2.CH2O2/c1-28(2)22(24(41)39(28)49-51(44,45)46)37-23(40)21(18-13-50-26(32)36-18)38-48-29(3,25(42)43)20-7-5-15-8-14(4-6-19(15)47-20)16-11-33-27(34-12-16)35-17(9-30)10-31;2-1-3/h4,6,8,13,16-17,20,22H,5,7,9-12,30-31H2,1-3H3,(H2,32,36)(H,37,40)(H,42,43)(H2,33,34,35)(H,44,45,46);1H,(H,2,3)/b38-21-;/t20-,22-,29+;/m1./s1
• InChIKey: LTYQRMQLZZUBPX-IEQOJIFISA-N
• XLogP: -5.11
• TPSA: 350.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate (CID 155126225) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate is CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(C4CNC(NC(CN)CN)=[NH+]C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=C[O-].

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate?

The InChIKey is LTYQRMQLZZUBPX-IEQOJIFISA-N. The full InChI is InChI=1S/C29H40N10O10S2.CH2O2/c1-28(2)22(24(41)39(28)49-51(44,45)46)37-23(40)21(18-13-50-26(32)36-18)38-48-29(3,25(42)43)20-7-5-15-8-14(4-6-19(15)47-20)16-11-33-27(34-12-16)35-17(9-30)10-31;2-1-3/h4,6,8,13,16-17,20,22H,5,7,9-12,30-31H2,1-3H3,(H2,32,36)(H,37,40)(H,42,43)(H2,33,34,35)(H,44,45,46);1H,(H,2,3)/b38-21-;/t20-,22-,29+;/m1./s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate has a molecular weight of 798.86 g/mol, XLogP of -5.11, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[2-(1,3-diaminopropan-2-ylamino)-1,4,5,6-tetrahydropyrimidin-3-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid formate is sourced from PubChem (CID 155126225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).