[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate

C29H28FN3O5 — CID 178152780

IUPAC[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCC[C@@]1(OC(=O)[C@@H]2CCCN2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3
InChIInChI=1S/C29H28FN3O5/c1-3-29(38-27(35)21-8-5-9-31-21)19-10-23-25-17(12-33(23)26(34)18(19)13-37-28(29)36)16-7-4-6-15-14(2)20(30)11-22(32-25)24(15)16/h10-11,21,31H,3-9,12-13H2,1-2H3/t21-,29-/m0/s1
InChIKeyDTYXVYAPAQIQSH-LGGPFLRQSA-N
MW517.56 g/mol
LogP3.32
Rot. Bonds3

About [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate

[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 178152780) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID178152780
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCC[C@@]1(OC(=O)[C@@H]2CCCN2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3
InChIInChI=1S/C29H28FN3O5/c1-3-29(38-27(35)21-8-5-9-31-21)19-10-23-25-17(12-33(23)26(34)18(19)13-37-28(29)36)16-7-4-6-15-14(2)20(30)11-22(32-25)24(15)16/h10-11,21,31H,3-9,12-13H2,1-2H3/t21-,29-/m0/s1
InChIKeyDTYXVYAPAQIQSH-LGGPFLRQSA-N
XLogP3.32
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(10S)-10-ethenyl-10-ethyl-18-fluoro-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170744764
(2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176814643
[(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 178153668
3-amino-2,2-difluorobicyclo[1.1.1]pentane-1-carboxamide;10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178002923
[(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] methanesulfonate;dihydrate
CID 87667385
(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 171621760
CID 174260907
CID 174260907
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
10-ethyl-18-fluoro-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;2-hydroxypropanamide
CID 176989064
tert-butyl 2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]acetate
CID 59095560
(4S)-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-1,3-thiazolidine-4-carboxamide
CID 177208052
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide
CID 12067229

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate (CID 178152780) is [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate is CC[C@@]1(OC(=O)[C@@H]2CCCN2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.
What is the InChIKey of [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is DTYXVYAPAQIQSH-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-3-29(38-27(35)21-8-5-9-31-21)19-10-23-25-17(12-33(23)26(34)18(19)13-37-28(29)36)16-7-4-6-15-14(2)20(30)11-22(32-25)24(15)16/h10-11,21,31H,3-9,12-13H2,1-2H3/t21-,29-/m0/s1.
What are the key properties of [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate?
[(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 178152780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).