(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C27H30N6O9S2 — CID 90474252

About (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 90474252) has the molecular formula C27H30N6O9S2 and a molecular weight of 646.70 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 90474252
• Molecular Formula: C27H30N6O9S2
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.15
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CNC(=O)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1
• InChI: InChI=1S/C27H30N6O9S2/c1-27(2)21(26(39)40)32-24(38)20(25(32)43-27)30-23(37)19(13-8-10-14(34)11-9-13)29-22(36)15(12-18(35)28-3)31-44-17-7-5-4-6-16(17)33(41)42/h4-11,15,19-21,25,31,34H,12H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,39,40)/t15-,19-,20-,21+,25-/m1/s1
• InChIKey: IJLNTLGBPLQBJX-ZMHDXICWSA-N
• XLogP: 0.89
• TPSA: 220.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 90474252) is (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CNC(=O)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1.

What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is IJLNTLGBPLQBJX-ZMHDXICWSA-N. The full InChI is InChI=1S/C27H30N6O9S2/c1-27(2)21(26(39)40)32-24(38)20(25(32)43-27)30-23(37)19(13-8-10-14(34)11-9-13)29-22(36)15(12-18(35)28-3)31-44-17-7-5-4-6-16(17)33(41)42/h4-11,15,19-21,25,31,34H,12H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,39,40)/t15-,19-,20-,21+,25-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 646.70 g/mol, XLogP of 0.89, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90474252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).