(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

C26H35N13O9S2 — CID 172919303

IUPAC(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
SMILES[H]/N=N/c1nc(/C(=N/O[C@@H](COc2ccc(/C(N)=N/C3CCNCC3)cc2)C(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN(CC)/N=C\N)ns1
InChIInChI=1S/C26H35N13O9S2/c1-2-38(31-13-27)11-17-19(24(41)39(17)50(44,45)46)33-23(40)20(22-34-26(35-29)49-37-22)36-48-18(25(42)43)12-47-16-5-3-14(4-6-16)21(28)32-15-7-9-30-10-8-15/h3-6,13,15,17-19,29-30H,2,7-12H2,1H3,(H2,27,31)(H2,28,32)(H,33,40)(H,42,43)(H,44,45,46)/b35-29+,36-20-/t17-,18+,19+/m1/s1
InChIKeyHDOHJCGRXRKIHQ-YHDYJTJASA-N
MW737.78 g/mol
LogP-1.37
Rot. Bonds17

About (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid

(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 172919303) has the molecular formula C26H35N13O9S2 and a molecular weight of 737.78 g/mol. Its IUPAC name is (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
PubChem CID172919303
Molecular FormulaC26H35N13O9S2
Molecular Weight737.78 g/mol
Exact Mass737.21
IUPAC Name(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
SMILES[H]/N=N/c1nc(/C(=N/O[C@@H](COc2ccc(/C(N)=N/C3CCNCC3)cc2)C(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN(CC)/N=C\N)ns1
InChIInChI=1S/C26H35N13O9S2/c1-2-38(31-13-27)11-17-19(24(41)39(17)50(44,45)46)33-23(40)20(22-34-26(35-29)49-37-22)36-48-18(25(42)43)12-47-16-5-3-14(4-6-16)21(28)32-15-7-9-30-10-8-15/h3-6,13,15,17-19,29-30H,2,7-12H2,1H3,(H2,27,31)(H2,28,32)(H,33,40)(H,42,43)(H,44,45,46)/b35-29+,36-20-/t17-,18+,19+/m1/s1
InChIKeyHDOHJCGRXRKIHQ-YHDYJTJASA-N
XLogP-1.37
TPSA325.92 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.78
LogP ≤ 5-1.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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'}

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Related Compounds

(2S)-2-[(Z)-[1-(2-amino-5-ethyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
CID 164578779
(2S)-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
CID 131733777
(2S)-2-[(Z)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-pyrrolidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
CID 166063849
(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
CID 164578825
(2S)-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
CID 164578820
(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
CID 164578806
(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 164578799
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(1R,5S)-1-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-2-oxa-4-azabicyclo[1.1.1]pentan-5-yl]amino]ethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
CID 118393446
3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
CID 123357890
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3R,6S)-5-oxo-4-sulfo-2-(1,2,4-triazol-1-yl)-4-azaspiro[2.3]hexan-6-yl]amino]ethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
CID 172941469
[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 78145094
(2S)-3-[4-[N'-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]carbamimidoyl]phenoxy]-2-methoxypropanoic acid;(2S)-3-[4-(N'-butylcarbamimidoyl)phenoxy]-2-methoxypropanoic acid;(2S)-2-methoxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid
CID 158601950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid (CID 172919303) is (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is [H]/N=N/c1nc(/C(=N/O[C@@H](COc2ccc(/C(N)=N/C3CCNCC3)cc2)C(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN(CC)/N=C\N)ns1.
What is the InChIKey of (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?
The InChIKey is HDOHJCGRXRKIHQ-YHDYJTJASA-N. The full InChI is InChI=1S/C26H35N13O9S2/c1-2-38(31-13-27)11-17-19(24(41)39(17)50(44,45)46)33-23(40)20(22-34-26(35-29)49-37-22)36-48-18(25(42)43)12-47-16-5-3-14(4-6-16)21(28)32-15-7-9-30-10-8-15/h3-6,13,15,17-19,29-30H,2,7-12H2,1H3,(H2,27,31)(H2,28,32)(H,33,40)(H,42,43)(H,44,45,46)/b35-29+,36-20-/t17-,18+,19+/m1/s1.
What are the key properties of (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid?
(2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 737.78 g/mol, XLogP of -1.37, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-[2-[[(2R,3S)-2-[[[(Z)-aminomethylideneamino]-ethylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(5-diazenyl-1,2,4-thiadiazol-3-yl)-2-oxoethylidene]amino]oxy-3-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 172919303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).