(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane

C33H42BrN3O7 — CID 144617463

IUPAC(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane
SMILESCC.CC.CC(C)(CNC(=O)OC(C)(C)C)CC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
InChIInChI=1S/C29H30BrN3O7.2C2H6/c1-28(2,3)40-27(37)31-14-29(4,5)11-22(34)39-24-16-10-21-23-15(9-17-19(30)7-6-8-20(17)32-23)12-33(21)25(35)18(16)13-38-26(24)36;2*1-2/h6-10,24H,11-14H2,1-5H3,(H,31,37);2*1-2H3
InChIKeyWDZPNQAVSTXMNI-UHFFFAOYSA-N
MW672.62 g/mol
LogP6.82
Rot. Bonds5

About (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane

(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane (PubChem CID 144617463) has the molecular formula C33H42BrN3O7 and a molecular weight of 672.62 g/mol. Its IUPAC name is (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane.

Molecular Properties

Compound Name(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane
PubChem CID144617463
Molecular FormulaC33H42BrN3O7
Molecular Weight672.62 g/mol
Exact Mass671.22
IUPAC Name(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane
SMILESCC.CC.CC(C)(CNC(=O)OC(C)(C)C)CC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1
InChIInChI=1S/C29H30BrN3O7.2C2H6/c1-28(2,3)40-27(37)31-14-29(4,5)11-22(34)39-24-16-10-21-23-15(9-17-19(30)7-6-8-20(17)32-23)12-33(21)25(35)18(16)13-38-26(24)36;2*1-2/h6-10,24H,11-14H2,1-5H3,(H,31,37);2*1-2H3
InChIKeyWDZPNQAVSTXMNI-UHFFFAOYSA-N
XLogP6.82
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.62
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane with MolForge

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Related Compounds

(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 5-[(4-aminophenyl)methoxycarbonylamino]-4,4-difluoropentanoate;ethane;2-nitrobuta-1,3-diene
CID 144617444
(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) propanoate
CID 166810931
[(19R)-8-nitro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate
CID 10203372
[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 90153470
19-hydroxy-8-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143551410
8-bromo-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 15589451
(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) 2-[[(E)-1-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxypent-2-en-2-yl]amino]acetate;ethane;methylphosphane
CID 144934213
(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) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate
CID 143793810
[(19S)-8-bromo-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-aminoacetate;hydrochloride
CID 126494643
[(19S)-10-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] acetate
CID 171621945
[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
(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) 2-[[2-[[2-[[5-(iodoamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetate
CID 142047497

Frequently Asked Questions

What is the IUPAC name of (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane?
The IUPAC name of (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane (CID 144617463) is (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane.
What is the SMILES notation for (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane?
The canonical SMILES for (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane is CC.CC.CC(C)(CNC(=O)OC(C)(C)C)CC(=O)OC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(Br)cccc3nc2-1.
What is the InChIKey of (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane?
The InChIKey is WDZPNQAVSTXMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O7.2C2H6/c1-28(2,3)40-27(37)31-14-29(4,5)11-22(34)39-24-16-10-21-23-15(9-17-19(30)7-6-8-20(17)32-23)12-33(21)25(35)18(16)13-38-26(24)36;2*1-2/h6-10,24H,11-14H2,1-5H3,(H,31,37);2*1-2H3.
What are the key properties of (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane?
(8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane has a molecular weight of 672.62 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ethane is sourced from PubChem (CID 144617463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).