(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C28H42N6O7 — CID 133075925

About (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133075925) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133075925
• Molecular Formula: C28H42N6O7
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.31
• IUPAC Name: (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)CN(C)C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OCCNC1=O
• InChI: InChI=1S/C28H42N6O7/c1-19(2)25-28(39)30-10-14-41-22-8-5-4-7-20(22)26(37)31-21(17-24(36)33(3)18-23(35)32-25)27(38)29-9-6-11-34-12-15-40-16-13-34/h4-5,7-8,19,21,25H,6,9-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,35)/t21-,25+/m0/s1
• InChIKey: NIWXSIIYNSYSRH-SQJMNOBHSA-N
• XLogP: -0.88
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133075925) is (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)CN(C)C(=O)C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OCCNC1=O.

What is the InChIKey of (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is NIWXSIIYNSYSRH-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H42N6O7/c1-19(2)25-28(39)30-10-14-41-22-8-5-4-7-20(22)26(37)31-21(17-24(36)33(3)18-23(35)32-25)27(38)29-9-6-11-34-12-15-40-16-13-34/h4-5,7-8,19,21,25H,6,9-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,37)(H,32,35)/t21-,25+/m0/s1.

What are the key properties of (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 574.68 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133075925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).