(7R,14S)-N-(3-methoxypropyl)-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

C29H43N5O7 — CID 133077365

About (7R,14S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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 133077365) has the molecular formula C29H43N5O7 and a molecular weight of 573.69 g/mol. Its IUPAC name is (7R,14S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 133077365
• Molecular Formula: C29H43N5O7
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.32
• IUPAC Name: (7R,14S)-N-(3-methoxypropyl)-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: COCCCNC(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C29H43N5O7/c1-19(2)24-27(38)31-15-17-41-22-11-6-5-10-20(22)25(36)32-21(26(37)30-14-9-16-40-3)18-23(35)34-29(28(39)33-24)12-7-4-8-13-29/h5-6,10-11,19,21,24H,4,7-9,12-18H2,1-3H3,(H,30,37)(H,31,38)(H,32,36)(H,33,39)(H,34,35)/t21-,24+/m0/s1
• InChIKey: YFHVUZMRVBRMLW-XUZZJYLKSA-N
• XLogP: 0.80
• TPSA: 163.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	0.80
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-(3-methoxypropyl)-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-(3-methoxypropyl)-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 133077365) is (7R,14S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-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 COCCCNC(=O)[C@@H]1CC(=O)NC2(CCCCC2)C(=O)N[C@H](C(C)C)C(=O)NCCOc2ccccc2C(=O)N1.

What is the InChIKey of (7R,14S)-N-(3-methoxypropyl)-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 YFHVUZMRVBRMLW-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H43N5O7/c1-19(2)24-27(38)31-15-17-41-22-11-6-5-10-20(22)25(36)32-21(26(37)30-14-9-16-40-3)18-23(35)34-29(28(39)33-24)12-7-4-8-13-29/h5-6,10-11,19,21,24H,4,7-9,12-18H2,1-3H3,(H,30,37)(H,31,38)(H,32,36)(H,33,39)(H,34,35)/t21-,24+/m0/s1.

What are the key properties of (7R,14S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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 573.69 g/mol, XLogP of 0.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14S)-N-(3-methoxypropyl)-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 133077365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).