2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C30H38N8O8S2 — CID 168891451

About 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 168891451) has the molecular formula C30H38N8O8S2 and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 168891451
• Molecular Formula: C30H38N8O8S2
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.23
• IUPAC Name: 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC(O/N=C(\C(=O)NC1C(=O)N(OSO)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2cc(/C(N)=N/C34CCCC(N)(C3)C4)ccc2O1
• InChI: InChI=1S/C30H38N8O8S2/c1-27(2)21(24(40)38(27)46-48-43)35-23(39)20(17-12-47-26(32)34-17)37-45-28(3,25(41)42)19-8-6-15-11-16(5-7-18(15)44-19)22(31)36-30-10-4-9-29(33,13-30)14-30/h5,7,11-12,19,21,43H,4,6,8-10,13-14,33H2,1-3H3,(H2,31,36)(H2,32,34)(H,35,39)(H,41,42)/b37-20-
• InChIKey: UYJNSPZUTNJVDW-CLHYIUPASA-N
• XLogP: 1.96
• TPSA: 250.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 168891451) is 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is CC(O/N=C(\C(=O)NC1C(=O)N(OSO)C1(C)C)c1csc(N)n1)(C(=O)O)C1CCc2cc(/C(N)=N/C34CCCC(N)(C3)C4)ccc2O1.

What is the InChIKey of 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is UYJNSPZUTNJVDW-CLHYIUPASA-N. The full InChI is InChI=1S/C30H38N8O8S2/c1-27(2)21(24(40)38(27)46-48-43)35-23(39)20(17-12-47-26(32)34-17)37-45-28(3,25(41)42)19-8-6-15-11-16(5-7-18(15)44-19)22(31)36-30-10-4-9-29(33,13-30)14-30/h5,7,11-12,19,21,43H,4,6,8-10,13-14,33H2,1-3H3,(H2,31,36)(H2,32,34)(H,35,39)(H,41,42)/b37-20-.

What are the key properties of 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 702.82 g/mol, XLogP of 1.96, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[N'-(5-amino-1-bicyclo[3.1.1]heptanyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-hydroxysulfanyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 168891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).