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

C30H34N8O12S — CID 88644601

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

(2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88644601) has the molecular formula C30H34N8O12S and a molecular weight of 730.71 g/mol. Its IUPAC name is (2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88644601
• Molecular Formula: C30H34N8O12S
• Molecular Weight: 730.71 g/mol
• Exact Mass: 730.20
• IUPAC Name: (2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CNC(=O)CC(NC(=O)NOCc1ccc([N+](=O)[O-])cc1)C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)SC12NC=O)c1ccc(O)cc1
• InChI: InChI=1S/C30H34N8O12S/c1-29(2)23(27(45)46)37-26(44)22(30(37,51-29)32-14-39)35-25(43)21(16-6-10-18(40)11-7-16)34-24(42)19(12-20(41)31-3)33-28(47)36-50-13-15-4-8-17(9-5-15)38(48)49/h4-11,14,19,21-23,40H,12-13H2,1-3H3,(H,31,41)(H,32,39)(H,34,42)(H,35,43)(H,45,46)(H2,33,36,47)/t19?,21?,22-,23+,30?/m1/s1
• InChIKey: BDSPKHASARDLQO-XNUPHVTJSA-N
• XLogP: -0.90
• TPSA: 287.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.71
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88644601) is (2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CNC(=O)CC(NC(=O)NOCc1ccc([N+](=O)[O-])cc1)C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)SC12NC=O)c1ccc(O)cc1.

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

The InChIKey is BDSPKHASARDLQO-XNUPHVTJSA-N. The full InChI is InChI=1S/C30H34N8O12S/c1-29(2)23(27(45)46)37-26(44)22(30(37,51-29)32-14-39)35-25(43)21(16-6-10-18(40)11-7-16)34-24(42)19(12-20(41)31-3)33-28(47)36-50-13-15-4-8-17(9-5-15)38(48)49/h4-11,14,19,21-23,40H,12-13H2,1-3H3,(H,31,41)(H,32,39)(H,34,42)(H,35,43)(H,45,46)(H2,33,36,47)/t19?,21?,22-,23+,30?/m1/s1.

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

(2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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 730.71 g/mol, XLogP of -0.90, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-5-formamido-6-[[2-(4-hydroxyphenyl)-2-[[4-(methylamino)-2-[(4-nitrophenyl)methoxycarbamoylamino]-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 88644601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).