tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate

C30H37N3O6Si — CID 142160566

IUPACtert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)OC(C)(C)C)ccc([Si](C)(C)C(C)C)c3nc2-1
InChIInChI=1S/C30H37N3O6Si/c1-9-30(37)20-13-22-24-17(14-33(22)26(34)19(20)15-38-27(30)35)12-18-21(31-28(36)39-29(4,5)6)10-11-23(25(18)32-24)40(7,8)16(2)3/h10-13,16,37H,9,14-15H2,1-8H3,(H,31,36)/t30-/m0/s1
InChIKeyLYKIPIAUVHPQQI-PMERELPUSA-N
MW563.73 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate

tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate (PubChem CID 142160566) has the molecular formula C30H37N3O6Si and a molecular weight of 563.73 g/mol. Its IUPAC name is tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate
PubChem CID142160566
Molecular FormulaC30H37N3O6Si
Molecular Weight563.73 g/mol
Exact Mass563.25
IUPAC Nametert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)OC(C)(C)C)ccc([Si](C)(C)C(C)C)c3nc2-1
InChIInChI=1S/C30H37N3O6Si/c1-9-30(37)20-13-22-24-17(14-33(22)26(34)19(20)15-38-27(30)35)12-18-21(31-28(36)39-29(4,5)6)10-11-23(25(18)32-24)40(7,8)16(2)3/h10-13,16,37H,9,14-15H2,1-8H3,(H,31,36)/t30-/m0/s1
InChIKeyLYKIPIAUVHPQQI-PMERELPUSA-N
XLogP4.75
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(19S)-5-[dimethyl(propyl)silyl]-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-8-yl]carbamate
CID 142160414
5-[tert-butyl(dimethyl)silyl]-19-ethyl-8,19-dihydroxy-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 135939733
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
tert-butyl N-(2-aminoacetyl)-N-[(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(9),5,7,10,15(20)-heptaen-8-yl]carbamate
CID 174451609
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-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 121459583
(19S)-5-[diethyl(methyl)silyl]-19-ethyl-19-hydroxy-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 12966897
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
(19S)-19-ethyl-19-hydroxy-7-methyl-8-propan-2-yl-6-(trifluoromethyl)-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 160767155
(19S)-19-ethyl-5-[fluoromethyl(dimethyl)silyl]-19-hydroxy-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 139893634
(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(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
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
[(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(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate (CID 142160566) is tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)OC(C)(C)C)ccc([Si](C)(C)C(C)C)c3nc2-1.
What is the InChIKey of tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate?
The InChIKey is LYKIPIAUVHPQQI-PMERELPUSA-N. The full InChI is InChI=1S/C30H37N3O6Si/c1-9-30(37)20-13-22-24-17(14-33(22)26(34)19(20)15-38-27(30)35)12-18-21(31-28(36)39-29(4,5)6)10-11-23(25(18)32-24)40(7,8)16(2)3/h10-13,16,37H,9,14-15H2,1-8H3,(H,31,36)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate?
tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate has a molecular weight of 563.73 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(19S)-5-[dimethyl(propan-2-yl)silyl]-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-8-yl]carbamate is sourced from PubChem (CID 142160566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).