4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide

C30H38N6O4 — CID 123205661

About 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide

4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide (PubChem CID 123205661) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide
• PubChem CID: 123205661
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3C=CCNC2=O)cc1
• InChI: InChI=1S/C30H38N6O4/c1-19-28(37)35-24(18-20-9-11-23(12-10-20)27(31)32)29(38)34-15-5-7-21-6-3-4-8-25(21)40-17-16-33-26(22-13-14-22)30(39)36(19)2/h3-12,19,22,24,26,33H,13-18H2,1-2H3,(H3,31,32)(H,34,38)(H,35,37)/t19-,24-,26+/m1/s1
• InChIKey: HWGJSWJAWUIVCI-OXTYCOSGSA-N
• XLogP: 1.44
• TPSA: 149.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide?

The IUPAC name of 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide (CID 123205661) is 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide.

What is the SMILES notation for 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide?

The canonical SMILES for 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3ccccc3C=CCNC2=O)cc1.

What is the InChIKey of 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide?

The InChIKey is HWGJSWJAWUIVCI-OXTYCOSGSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-19-28(37)35-24(18-20-9-11-23(12-10-20)27(31)32)29(38)34-15-5-7-21-6-3-4-8-25(21)40-17-16-33-26(22-13-14-22)30(39)36(19)2/h3-12,19,22,24,26,33H,13-18H2,1-2H3,(H3,31,32)(H,34,38)(H,35,37)/t19-,24-,26+/m1/s1.

What are the key properties of 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide?

4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide has a molecular weight of 546.67 g/mol, XLogP of 1.44, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraen-12-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 123205661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).