tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate

C28H27FN4O6 — CID 170411546

IUPACtert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(C#N)c1c2CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H27FN4O6/c1-6-28(37)18-7-21-23-16(11-33(21)24(34)17(18)12-38-25(28)35)15(10-31-26(36)39-27(3,4)5)22-14(9-30)13(2)19(29)8-20(22)32-23/h7-8,37H,6,10-12H2,1-5H3,(H,31,36)/t28-/m0/s1
InChIKeyUZPOKYLANYXSDQ-NDEPHWFRSA-N
MW534.54 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate

tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate (PubChem CID 170411546) has the molecular formula C28H27FN4O6 and a molecular weight of 534.54 g/mol. Its IUPAC name is tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate
PubChem CID170411546
Molecular FormulaC28H27FN4O6
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Nametert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(C#N)c1c2CNC(=O)OC(C)(C)C
InChIInChI=1S/C28H27FN4O6/c1-6-28(37)18-7-21-23-16(11-33(21)24(34)17(18)12-38-25(28)35)15(10-31-26(36)39-27(3,4)5)22-14(9-30)13(2)19(29)8-20(22)32-23/h7-8,37H,6,10-12H2,1-5H3,(H,31,36)/t28-/m0/s1
InChIKeyUZPOKYLANYXSDQ-NDEPHWFRSA-N
XLogP3.42
TPSA143.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-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-8-yl]methyl]-2-hydroxyacetamide;diphosphanyl-bis(phosphanyl)phosphane
CID 159717157
tert-butyl N-[[(19S)-19-ethyl-19-hydroxy-10-methyl-6-oxido-14,18-dioxo-17-oxa-3,13-diaza-6-azoniapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]methyl]carbamate
CID 10006466
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-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 170219020
(19S)-10-(aminomethyl)-19-ethyl-6,8-difluoro-19-hydroxy-7-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 170218975
tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate
CID 176753682
[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methylcarbamic acid
CID 170169787
(10S,23S)-23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-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 10813477
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
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]-1-hydroxycyclopropane-1-carboxamide
CID 169274039
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]pentanamide
CID 162143379
tert-butyl 2-[[2-[[(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]amino]-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 166863388
tert-butyl N-[2-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-2-oxoethyl]carbamate
CID 177208078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate (CID 170411546) is tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c(C#N)c1c2CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate?
The InChIKey is UZPOKYLANYXSDQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN4O6/c1-6-28(37)18-7-21-23-16(11-33(21)24(34)17(18)12-38-25(28)35)15(10-31-26(36)39-27(3,4)5)22-14(9-30)13(2)19(29)8-20(22)32-23/h7-8,37H,6,10-12H2,1-5H3,(H,31,36)/t28-/m0/s1.
What are the key properties of tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate?
tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate has a molecular weight of 534.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(19S)-8-cyano-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methyl]carbamate is sourced from PubChem (CID 170411546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).