[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate

C29H27F2N3O7 — CID 159049850

IUPAC[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate
SMILESCC[C@]1(OC(=O)CNC(=O)CCCC(C)=O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
InChIInChI=1S/C29H27F2N3O7/c1-3-29(41-26(38)12-32-24(36)6-4-5-15(2)35)11-25(37)40-14-18-19(29)9-23-27-17(13-34(23)28(18)39)7-16-8-20(30)21(31)10-22(16)33-27/h7-10H,3-6,11-14H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyVLPABPGLTAFHFB-LJAQVGFWSA-N
MW567.55 g/mol
LogP3.17
Rot. Bonds8

About [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate

[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate (PubChem CID 159049850) has the molecular formula C29H27F2N3O7 and a molecular weight of 567.55 g/mol. Its IUPAC name is [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate.

Molecular Properties

Compound Name[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate
PubChem CID159049850
Molecular FormulaC29H27F2N3O7
Molecular Weight567.55 g/mol
Exact Mass567.18
IUPAC Name[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate
SMILESCC[C@]1(OC(=O)CNC(=O)CCCC(C)=O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
InChIInChI=1S/C29H27F2N3O7/c1-3-29(41-26(38)12-32-24(36)6-4-5-15(2)35)11-25(37)40-14-18-19(29)9-23-27-17(13-34(23)28(18)39)7-16-8-20(30)21(31)10-22(16)33-27/h7-10H,3-6,11-14H2,1-2H3,(H,32,36)/t29-/m0/s1
InChIKeyVLPABPGLTAFHFB-LJAQVGFWSA-N
XLogP3.17
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate with MolForge

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Related Compounds

(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 174274699
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818
[(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-acetamidoacetate
CID 11719289
20-ethyl-20-hydroxy-6,7-dimethoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 70248719
[(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-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
[(19S)-19-ethyl-6-fluoro-7-(methylcarbamoyloxy)-14,18-dioxo-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] propanoate
CID 170069187
[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 146609326
(Z)-4-[[2-[(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)oxy]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 25050421
(2Z)-4-[[2-[(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)oxy]-2-oxoethyl]amino]penta-2,4-dienoic acid
CID 89231703
5-ethyl-5-hydroxy-8-oxa-12,19,26-triazahexacyclo[12.12.0.02,12.04,10.016,25.018,23]hexacosa-1(14),2,4(10),15,17,19,21,23,25-nonaene-7,11-dione
CID 57298582
[(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
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-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-7-yl] N-methylcarbamate
CID 170076882

Frequently Asked Questions

What is the IUPAC name of [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate?
The IUPAC name of [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate (CID 159049850) is [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate.
What is the SMILES notation for [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate?
The canonical SMILES for [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate is CC[C@]1(OC(=O)CNC(=O)CCCC(C)=O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1.
What is the InChIKey of [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate?
The InChIKey is VLPABPGLTAFHFB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27F2N3O7/c1-3-29(41-26(38)12-32-24(36)6-4-5-15(2)35)11-25(37)40-14-18-19(29)9-23-27-17(13-34(23)28(18)39)7-16-8-20(30)21(31)10-22(16)33-27/h7-10H,3-6,11-14H2,1-2H3,(H,32,36)/t29-/m0/s1.
What are the key properties of [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate?
[(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate has a molecular weight of 567.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(20S)-20-ethyl-6,7-difluoro-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-20-yl] 2-(5-oxohexanoylamino)acetate is sourced from PubChem (CID 159049850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).