3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid

C36H50N6O10 — CID 68539085

About 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid

3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid (PubChem CID 68539085) has the molecular formula C36H50N6O10 and a molecular weight of 726.83 g/mol. Its IUPAC name is 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid
• PubChem CID: 68539085
• Molecular Formula: C36H50N6O10
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.36
• IUPAC Name: 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)O)C(=O)N1
• InChI: InChI=1S/C36H50N6O10/c1-35(2,3)51-33(49)39-16-15-37-29(44)26-18-21-9-7-10-22(17-21)23-12-13-28(43)24(19-23)20-27(42-34(50)52-36(4,5)6)31(46)40-25(30(45)41-26)11-8-14-38-32(47)48/h7,9-10,12-13,17,19,25-27,38,43H,8,11,14-16,18,20H2,1-6H3,(H,37,44)(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)/t25-,26-,27-/m0/s1
• InChIKey: LOJAFAIBNZFAIB-QKDODKLFSA-N
• XLogP: 2.71
• TPSA: 233.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid?

The IUPAC name of 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid (CID 68539085) is 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid.

What is the SMILES notation for 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid?

The canonical SMILES for 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid is CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1Cc2cccc(c2)-c2ccc(O)c(c2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=O)O)C(=O)N1.

What is the InChIKey of 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid?

The InChIKey is LOJAFAIBNZFAIB-QKDODKLFSA-N. The full InChI is InChI=1S/C36H50N6O10/c1-35(2,3)51-33(49)39-16-15-37-29(44)26-18-21-9-7-10-22(17-21)23-12-13-28(43)24(19-23)20-27(42-34(50)52-36(4,5)6)31(46)40-25(30(45)41-26)11-8-14-38-32(47)48/h7,9-10,12-13,17,19,25-27,38,43H,8,11,14-16,18,20H2,1-6H3,(H,37,44)(H,39,49)(H,40,46)(H,41,45)(H,42,50)(H,47,48)/t25-,26-,27-/m0/s1.

What are the key properties of 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid?

3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid has a molecular weight of 726.83 g/mol, XLogP of 2.71, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,11S,14S)-17-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaen-11-yl]propylcarbamic acid is sourced from PubChem (CID 68539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).