(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide

C31H48N6O6 — CID 133076031

About (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide

(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide (PubChem CID 133076031) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide.

Molecular Properties

• Compound Name: (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
• PubChem CID: 133076031
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• IUPAC Name: (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCNC1=O
• InChI: InChI=1S/C31H48N6O6/c1-21(2)26-29(41)33-17-19-43-24-13-7-6-12-22(24)27(39)34-23(28(40)32-16-10-11-18-37(3)4)20-25(38)36-31(30(42)35-26)14-8-5-9-15-31/h6-7,12-13,21,23,26H,5,8-11,14-20H2,1-4H3,(H,32,40)(H,33,41)(H,34,39)(H,35,42)(H,36,38)/t23-,26+/m0/s1
• InChIKey: RJVJWOZDLAZJIE-JYFHCDHNSA-N
• XLogP: 1.10
• TPSA: 157.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide?

The IUPAC name of (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide (CID 133076031) is (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide.

What is the SMILES notation for (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide?

The canonical SMILES for (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide is CC(C)[C@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(=O)NCCCCN(C)C)NC(=O)c2ccccc2OCCNC1=O.

What is the InChIKey of (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide?

The InChIKey is RJVJWOZDLAZJIE-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H48N6O6/c1-21(2)26-29(41)33-17-19-43-24-13-7-6-12-22(24)27(39)34-23(28(40)32-16-10-11-18-37(3)4)20-25(38)36-31(30(42)35-26)14-8-5-9-15-31/h6-7,12-13,21,23,26H,5,8-11,14-20H2,1-4H3,(H,32,40)(H,33,41)(H,34,39)(H,35,42)(H,36,38)/t23-,26+/m0/s1.

What are the key properties of (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide?

(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 1.10, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide is sourced from PubChem (CID 133076031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).