4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide

C24H26N10O3S — CID 22805560

About 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide

4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide (PubChem CID 22805560) has the molecular formula C24H26N10O3S and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide
• PubChem CID: 22805560
• Molecular Formula: C24H26N10O3S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.19
• IUPAC Name: 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide
• SMILES: CC1(C)S[C@H]2C(NC(=O)C(NC(=O)c3ccc(N=C(N)N)cc3)c3ccccc3)C(=O)N2C1c1nn[nH]n1
• InChI: InChI=1S/C24H26N10O3S/c1-24(2)17(18-30-32-33-31-18)34-21(37)16(22(34)38-24)29-20(36)15(12-6-4-3-5-7-12)28-19(35)13-8-10-14(11-9-13)27-23(25)26/h3-11,15-17,22H,1-2H3,(H,28,35)(H,29,36)(H4,25,26,27)(H,30,31,32,33)/t15?,16?,17?,22-/m0/s1
• InChIKey: PRZZYCWTLWAJGU-AJAAIZICSA-N
• XLogP: 0.50
• TPSA: 197.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide?

The IUPAC name of 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide (CID 22805560) is 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide.

What is the SMILES notation for 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide?

The canonical SMILES for 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide is CC1(C)S[C@H]2C(NC(=O)C(NC(=O)c3ccc(N=C(N)N)cc3)c3ccccc3)C(=O)N2C1c1nn[nH]n1.

What is the InChIKey of 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide?

The InChIKey is PRZZYCWTLWAJGU-AJAAIZICSA-N. The full InChI is InChI=1S/C24H26N10O3S/c1-24(2)17(18-30-32-33-31-18)34-21(37)16(22(34)38-24)29-20(36)15(12-6-4-3-5-7-12)28-19(35)13-8-10-14(11-9-13)27-23(25)26/h3-11,15-17,22H,1-2H3,(H,28,35)(H,29,36)(H4,25,26,27)(H,30,31,32,33)/t15?,16?,17?,22-/m0/s1.

What are the key properties of 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide?

4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 534.61 g/mol, XLogP of 0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diaminomethylideneamino)-N-[2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 22805560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).