(2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate

C25H37N7O13S2 — CID 158316341

About (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate

(2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate (PubChem CID 158316341) has the molecular formula C25H37N7O13S2 and a molecular weight of 707.74 g/mol. Its IUPAC name is (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate.

Molecular Properties

• Compound Name: (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate
• PubChem CID: 158316341
• Molecular Formula: C25H37N7O13S2
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.19
• IUPAC Name: (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate
• SMILES: C.CC(C)(O)C(=O)O.O.[H]/N=C(/C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)CCC(=O)NCc1cc(=O)c(O)c[nH]1)c1csc(N)n1
• InChI: InChI=1S/C20H23N7O9S2.C4H8O3.CH4.H2O/c21-18(11-8-37-20(22)26-11)14(29)4-10-12(27(19(10)33)38(34,35)36)6-25-17(32)2-1-16(31)24-5-9-3-13(28)15(30)7-23-9;1-4(2,7)3(5)6;;/h3,7-8,10,12,21,30H,1-2,4-6H2,(H2,22,26)(H,23,28)(H,24,31)(H,25,32)(H,34,35,36);7H,1-2H3,(H,5,6);1H4;1H2/b21-18+;;;/t10-,12+;;;/m0.../s1
• InChIKey: DULMOMQBPJPMFQ-RNZBZYOMSA-N
• XLogP: -2.06
• TPSA: 354.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	9
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate?

The IUPAC name of (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate (CID 158316341) is (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate.

What is the SMILES notation for (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate?

The canonical SMILES for (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate is C.CC(C)(O)C(=O)O.O.[H]/N=C(/C(=O)C[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)CCC(=O)NCc1cc(=O)c(O)c[nH]1)c1csc(N)n1.

What is the InChIKey of (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate?

The InChIKey is DULMOMQBPJPMFQ-RNZBZYOMSA-N. The full InChI is InChI=1S/C20H23N7O9S2.C4H8O3.CH4.H2O/c21-18(11-8-37-20(22)26-11)14(29)4-10-12(27(19(10)33)38(34,35)36)6-25-17(32)2-1-16(31)24-5-9-3-13(28)15(30)7-23-9;1-4(2,7)3(5)6;;/h3,7-8,10,12,21,30H,1-2,4-6H2,(H2,22,26)(H,23,28)(H,24,31)(H,25,32)(H,34,35,36);7H,1-2H3,(H,5,6);1H4;1H2/b21-18+;;;/t10-,12+;;;/m0.../s1.

What are the key properties of (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate?

(2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate has a molecular weight of 707.74 g/mol, XLogP of -2.06, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-imino-2-oxopropyl]-2-[[[4-[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methylamino]-4-oxobutanoyl]amino]methyl]-4-oxoazetidine-1-sulfonic acid;2-hydroxy-2-methylpropanoic acid;methane;hydrate is sourced from PubChem (CID 158316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).