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

C30H37N3O6Si — CID 142160414

IUPACtert-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
SMILESCCC[Si](C)(C)c1ccc(NC(=O)OC(C)(C)C)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C30H37N3O6Si/c1-8-12-40(6,7)23-11-10-21(31-28(36)39-29(3,4)5)18-13-17-15-33-22(24(17)32-25(18)23)14-20-19(26(33)34)16-38-27(35)30(20,37)9-2/h10-11,13-14,37H,8-9,12,15-16H2,1-7H3,(H,31,36)/t30-/m0/s1
InChIKeyBOQDBONFZRIFLI-PMERELPUSA-N
MW563.73 g/mol
LogP4.75
Rot. Bonds5

About 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

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 (PubChem CID 142160414) has the molecular formula C30H37N3O6Si and a molecular weight of 563.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142160414
Molecular FormulaC30H37N3O6Si
Molecular Weight563.73 g/mol
Exact Mass563.25
IUPAC Nametert-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
SMILESCCC[Si](C)(C)c1ccc(NC(=O)OC(C)(C)C)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC
InChIInChI=1S/C30H37N3O6Si/c1-8-12-40(6,7)23-11-10-21(31-28(36)39-29(3,4)5)18-13-17-15-33-22(24(17)32-25(18)23)14-20-19(26(33)34)16-38-27(35)30(20,37)9-2/h10-11,13-14,37H,8-9,12,15-16H2,1-7H3,(H,31,36)/t30-/m0/s1
InChIKeyBOQDBONFZRIFLI-PMERELPUSA-N
XLogP4.75
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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(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 with MolForge

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Related Compounds

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
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
(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
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
2-(8-amino-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-5-yl)acetic acid
CID 174370008
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
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
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
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-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 162165259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[Si](C)(C)c1ccc(NC(=O)OC(C)(C)C)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC.
What is the InChIKey of 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?
The InChIKey is BOQDBONFZRIFLI-PMERELPUSA-N. The full InChI is InChI=1S/C30H37N3O6Si/c1-8-12-40(6,7)23-11-10-21(31-28(36)39-29(3,4)5)18-13-17-15-33-22(24(17)32-25(18)23)14-20-19(26(33)34)16-38-27(35)30(20,37)9-2/h10-11,13-14,37H,8-9,12,15-16H2,1-7H3,(H,31,36)/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.73 g/mol, XLogP of 4.75, 5 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(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 is sourced from PubChem (CID 142160414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).