[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C38H48N4O9Si — CID 173264137

IUPAC[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC=C(C)C1([SiH3])OC(=O)C(CC)(OC(=O)CCCNC(=O)OC(C)(C)C)c2cc3n(c(=O)c21)Cc1cc2cc(NC(=O)OC(C)(C)C)ccc2nc1-3
InChIInChI=1S/C38H48N4O9Si/c1-10-21(3)38(52)29-25(37(11-2,32(45)49-38)48-28(43)13-12-16-39-33(46)50-35(4,5)6)19-27-30-23(20-42(27)31(29)44)17-22-18-24(14-15-26(22)41-30)40-34(47)51-36(7,8)9/h10,14-15,17-19H,11-13,16,20H2,1-9,52H3,(H,39,46)(H,40,47)
InChIKeyDHVJPPXXDIBHGH-UHFFFAOYSA-N
MW732.91 g/mol
LogP5.27
Rot. Bonds8

About [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 173264137) has the molecular formula C38H48N4O9Si and a molecular weight of 732.91 g/mol. Its IUPAC name is [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID173264137
Molecular FormulaC38H48N4O9Si
Molecular Weight732.91 g/mol
Exact Mass732.32
IUPAC Name[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC=C(C)C1([SiH3])OC(=O)C(CC)(OC(=O)CCCNC(=O)OC(C)(C)C)c2cc3n(c(=O)c21)Cc1cc2cc(NC(=O)OC(C)(C)C)ccc2nc1-3
InChIInChI=1S/C38H48N4O9Si/c1-10-21(3)38(52)29-25(37(11-2,32(45)49-38)48-28(43)13-12-16-39-33(46)50-35(4,5)6)19-27-30-23(20-42(27)31(29)44)17-22-18-24(14-15-26(22)41-30)40-34(47)51-36(7,8)9/h10,14-15,17-19H,11-13,16,20H2,1-9,52H3,(H,39,46)(H,40,47)
InChIKeyDHVJPPXXDIBHGH-UHFFFAOYSA-N
XLogP5.27
TPSA164.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 173264137) is [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC=C(C)C1([SiH3])OC(=O)C(CC)(OC(=O)CCCNC(=O)OC(C)(C)C)c2cc3n(c(=O)c21)Cc1cc2cc(NC(=O)OC(C)(C)C)ccc2nc1-3.
What is the InChIKey of [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DHVJPPXXDIBHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O9Si/c1-10-21(3)38(52)29-25(37(11-2,32(45)49-38)48-28(43)13-12-16-39-33(46)50-35(4,5)6)19-27-30-23(20-42(27)31(29)44)17-22-18-24(14-15-26(22)41-30)40-34(47)51-36(7,8)9/h10,14-15,17-19H,11-13,16,20H2,1-9,52H3,(H,39,46)(H,40,47).
What are the key properties of [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 732.91 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [16-but-2-en-2-yl-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 173264137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).