(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C29H32N4O10S2 — CID 131728010

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 131728010) has the molecular formula C29H32N4O10S2 and a molecular weight of 660.73 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 131728010
• Molecular Formula: C29H32N4O10S2
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.16
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ncsc1/C=C\SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C
• InChI: InChI=1S/C29H32N4O10S2/c1-14(2)22(31-29(39)43-11-17-5-7-18(8-6-17)33(40)41)28(38)42-12-19-20(45-13-30-19)9-10-44-25-15(3)23-21(16(4)34)26(35)32(23)24(25)27(36)37/h5-10,13-16,21-23,34H,11-12H2,1-4H3,(H,31,39)(H,36,37)/b10-9-/t15-,16-,21-,22+,23-/m1/s1
• InChIKey: NZDXFKIEKQGTGR-HOULNIOCSA-N
• XLogP: 3.90
• TPSA: 198.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 131728010) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ncsc1/C=C\SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NZDXFKIEKQGTGR-HOULNIOCSA-N. The full InChI is InChI=1S/C29H32N4O10S2/c1-14(2)22(31-29(39)43-11-17-5-7-18(8-6-17)33(40)41)28(38)42-12-19-20(45-13-30-19)9-10-44-25-15(3)23-21(16(4)34)26(35)32(23)24(25)27(36)37/h5-10,13-16,21-23,34H,11-12H2,1-4H3,(H,31,39)(H,36,37)/b10-9-/t15-,16-,21-,22+,23-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 660.73 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(Z)-2-[4-[[(2S)-3-methyl-2-[(4-nitrophenyl)methoxycarbonylamino]butanoyl]oxymethyl]-1,3-thiazol-5-yl]ethenyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 131728010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).