(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H26N4O4S2 — CID 88523697

About (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 88523697) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 88523697
• Molecular Formula: C21H26N4O4S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.14
• IUPAC Name: (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(CC3C4CC=CCC43)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C21H26N4O4S2/c1-21(2)15(19(28)29)25-17(27)14(18(25)31-21)24-16(26)12(13-8-30-20(22)23-13)7-11-9-5-3-4-6-10(9)11/h3-4,8-12,14-15,18H,5-7H2,1-2H3,(H2,22,23)(H,24,26)(H,28,29)/t9?,10?,11?,12?,14-,15+,18-/m1/s1
• InChIKey: NYMQWKNGJFEDJO-ZXQDBSGCSA-N
• XLogP: 2.04
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 88523697) is (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]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-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(CC3C4CC=CCC43)c3csc(N)n3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is NYMQWKNGJFEDJO-ZXQDBSGCSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-21(2)15(19(28)29)25-17(27)14(18(25)31-21)24-16(26)12(13-8-30-20(22)23-13)7-11-9-5-3-4-6-10(9)11/h3-4,8-12,14-15,18H,5-7H2,1-2H3,(H2,22,23)(H,24,26)(H,28,29)/t9?,10?,11?,12?,14-,15+,18-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 462.60 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 88523697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).