(2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C29H29N5O13S — CID 88619703

About (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88619703) has the molecular formula C29H29N5O13S and a molecular weight of 687.64 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88619703
• Molecular Formula: C29H29N5O13S
• Molecular Weight: 687.64 g/mol
• Exact Mass: 687.15
• IUPAC Name: (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N[C@]2(NC=O)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1OC(C)=O
• InChI: InChI=1S/C29H29N5O13S/c1-14(36)46-19-10-7-17(11-20(19)47-15(2)37)21(31-27(42)45-12-16-5-8-18(9-6-16)34(43)44)23(38)32-29(30-13-35)25(41)33-22(24(39)40)28(3,4)48-26(29)33/h5-11,13,21-22,26H,12H2,1-4H3,(H,30,35)(H,31,42)(H,32,38)(H,39,40)/t21?,22-,26+,29+/m0/s1
• InChIKey: MBGVQLOFJBAWBI-OVXVLTBASA-N
• XLogP: 1.12
• TPSA: 249.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.64
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88619703) is (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-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-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)Oc1ccc(C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N[C@]2(NC=O)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1OC(C)=O.

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

The InChIKey is MBGVQLOFJBAWBI-OVXVLTBASA-N. The full InChI is InChI=1S/C29H29N5O13S/c1-14(36)46-19-10-7-17(11-20(19)47-15(2)37)21(31-27(42)45-12-16-5-8-18(9-6-16)34(43)44)23(38)32-29(30-13-35)25(41)33-22(24(39)40)28(3,4)48-26(29)33/h5-11,13,21-22,26H,12H2,1-4H3,(H,30,35)(H,31,42)(H,32,38)(H,39,40)/t21?,22-,26+,29+/m0/s1.

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

(2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 687.64 g/mol, XLogP of 1.12, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).