4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide

C30H40N6O4 — CID 52911343

About 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide

4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide (PubChem CID 52911343) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 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[16.3.1]docosa-1(21),18(22),19-trien-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[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide
• PubChem CID: 52911343
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-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)NCCOc3cccc(c3)CCCNC2=O)cc1
• InChI: InChI=1S/C30H40N6O4/c1-19-28(37)35-25(18-21-8-10-23(11-9-21)27(31)32)29(38)34-14-4-6-20-5-3-7-24(17-20)40-16-15-33-26(22-12-13-22)30(39)36(19)2/h3,5,7-11,17,19,22,25-26,33H,4,6,12-16,18H2,1-2H3,(H3,31,32)(H,34,38)(H,35,37)/t19-,25-,26+/m1/s1
• InChIKey: QBJGJLGEAWDARV-BAEUJYSMSA-N
• XLogP: 1.35
• 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	548.69
LogP ≤ 5	1.35
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[16.3.1]docosa-1(21),18(22),19-trien-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[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide (CID 52911343) is 4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-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[16.3.1]docosa-1(21),18(22),19-trien-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[16.3.1]docosa-1(21),18(22),19-trien-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)NCCOc3cccc(c3)CCCNC2=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[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide?

The InChIKey is QBJGJLGEAWDARV-BAEUJYSMSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-19-28(37)35-25(18-21-8-10-23(11-9-21)27(31)32)29(38)34-14-4-6-20-5-3-7-24(17-20)40-16-15-33-26(22-12-13-22)30(39)36(19)2/h3,5,7-11,17,19,22,25-26,33H,4,6,12-16,18H2,1-2H3,(H3,31,32)(H,34,38)(H,35,37)/t19-,25-,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[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide?

4-[[(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide has a molecular weight of 548.69 g/mol, XLogP of 1.35, 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[16.3.1]docosa-1(21),18(22),19-trien-12-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 52911343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).