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

C26H28N4O7 — CID 10006466

IUPACtert-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc1c2C
InChIInChI=1S/C26H28N4O7/c1-6-26(34)18-8-20-21-16(10-29(20)22(31)17(18)12-36-23(26)32)13(2)15-7-14(30(35)11-19(15)28-21)9-27-24(33)37-25(3,4)5/h7-8,11,34H,6,9-10,12H2,1-5H3,(H,27,33)/t26-/m0/s1
InChIKeyDLLCWBVHUWXLGR-SANMLTNESA-N
MW508.53 g/mol
LogP2.05
Rot. Bonds3

About 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

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 (PubChem CID 10006466) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10006466
Molecular FormulaC26H28N4O7
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Nametert-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc1c2C
InChIInChI=1S/C26H28N4O7/c1-6-26(34)18-8-20-21-16(10-29(20)22(31)17(18)12-36-23(26)32)13(2)15-7-14(30(35)11-19(15)28-21)9-27-24(33)37-25(3,4)5/h7-8,11,34H,6,9-10,12H2,1-5H3,(H,27,33)/t26-/m0/s1
InChIKeyDLLCWBVHUWXLGR-SANMLTNESA-N
XLogP2.05
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-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)-heptaene-14,18-dione
CID 57181553
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 54005453
19-ethyl-19-hydroxy-8,10-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 10429595
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
[(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
tert-butyl N-[3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]prop-2-ynyl]carbamate
CID 10391353
(2R)-3-[[2-[(19S)-19-ethyl-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]ethyl-dimethylsilyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172848662
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethoxy]-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 171408335
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1c[n+]([O-])c(CNC(=O)OC(C)(C)C)cc1c2C.
What is the InChIKey of 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?
The InChIKey is DLLCWBVHUWXLGR-SANMLTNESA-N. The full InChI is InChI=1S/C26H28N4O7/c1-6-26(34)18-8-20-21-16(10-29(20)22(31)17(18)12-36-23(26)32)13(2)15-7-14(30(35)11-19(15)28-21)9-27-24(33)37-25(3,4)5/h7-8,11,34H,6,9-10,12H2,1-5H3,(H,27,33)/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.53 g/mol, XLogP of 2.05, 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)-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 is sourced from PubChem (CID 10006466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).