[(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H41N3O7Si — CID 142160463

About [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 142160463) has the molecular formula C37H41N3O7Si and a molecular weight of 667.84 g/mol. Its IUPAC name is [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 142160463
• Molecular Formula: C37H41N3O7Si
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.27
• IUPAC Name: [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC[C@@]1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)c1ccccc1
• InChI: InChI=1S/C37H41N3O7Si/c1-7-37(46-30(41)18-13-19-38-35(44)47-36(2,3)4)27-20-29-31-25(21-40(29)33(42)26(27)22-45-34(37)43)32(24-16-11-12-17-28(24)39-31)48(5,6)23-14-9-8-10-15-23/h8-12,14-17,20H,7,13,18-19,21-22H2,1-6H3,(H,38,44)/t37-/m0/s1
• InChIKey: PDBMTAUZTPKSQI-QNGWXLTQSA-N
• XLogP: 4.76
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 142160463) is [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@@]1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)c1ccccc1.

What is the InChIKey of [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is PDBMTAUZTPKSQI-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H41N3O7Si/c1-7-37(46-30(41)18-13-19-38-35(44)47-36(2,3)4)27-20-29-31-25(21-40(29)33(42)26(27)22-45-34(37)43)32(24-16-11-12-17-28(24)39-31)48(5,6)23-14-9-8-10-15-23/h8-12,14-17,20H,7,13,18-19,21-22H2,1-6H3,(H,38,44)/t37-/m0/s1.

What are the key properties of [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 667.84 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 142160463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).