tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate

C33H43N3O7Si — CID 142160501

IUPACtert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate
SMILESCC[C@@]1(OC(O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CC
InChIInChI=1S/C33H43N3O7Si/c1-8-33(42-26(37)15-12-16-34-31(40)43-32(3,4)5)23-17-25-27-21(18-36(25)29(38)22(23)19-41-30(33)39)28(44(6,7)9-2)20-13-10-11-14-24(20)35-27/h10-11,13-14,17,26,37H,8-9,12,15-16,18-19H2,1-7H3,(H,34,40)/t26?,33-/m0/s1
InChIKeyBDUSVRZEUFZLTI-VKPSHWPRSA-N
MW621.81 g/mol
LogP4.66
Rot. Bonds9

About tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate

tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate (PubChem CID 142160501) has the molecular formula C33H43N3O7Si and a molecular weight of 621.81 g/mol. Its IUPAC name is tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate
PubChem CID142160501
Molecular FormulaC33H43N3O7Si
Molecular Weight621.81 g/mol
Exact Mass621.29
IUPAC Nametert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate
SMILESCC[C@@]1(OC(O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CC
InChIInChI=1S/C33H43N3O7Si/c1-8-33(42-26(37)15-12-16-34-31(40)43-32(3,4)5)23-17-25-27-21(18-36(25)29(38)22(23)19-41-30(33)39)28(44(6,7)9-2)20-13-10-11-14-24(20)35-27/h10-11,13-14,17,26,37H,8-9,12,15-16,18-19H2,1-7H3,(H,34,40)/t26?,33-/m0/s1
InChIKeyBDUSVRZEUFZLTI-VKPSHWPRSA-N
XLogP4.66
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.81
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate with MolForge

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Related Compounds

[19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70133872
[10-[dimethyl(propyl)silyl]-19-ethyl-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-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160479
[10-[dimethyl(prop-2-enyl)silyl]-19-ethyl-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160543
[10-[benzyl(dimethyl)silyl]-19-ethyl-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-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160510
[(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160463
[10-[dimethyl(phenyl)silyl]-19-ethyl-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160428
[10-[tert-butyl(dimethyl)silyl]-19-ethyl-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-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142160511
[(19S)-10-[dimethyl(prop-2-enyl)silyl]-19-ethyl-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-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160474
[10-[dimethyl(2-methylpropyl)silyl]-19-ethyl-7-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-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70150058
[(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-19-ethyl-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-19-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142160622
[(19S)-10-[dimethyl(phenyl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160561
[(19S)-19-ethyl-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-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69412201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate (CID 142160501) is tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate is CC[C@@]1(OC(O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)CC.
What is the InChIKey of tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate?
The InChIKey is BDUSVRZEUFZLTI-VKPSHWPRSA-N. The full InChI is InChI=1S/C33H43N3O7Si/c1-8-33(42-26(37)15-12-16-34-31(40)43-32(3,4)5)23-17-25-27-21(18-36(25)29(38)22(23)19-41-30(33)39)28(44(6,7)9-2)20-13-10-11-14-24(20)35-27/h10-11,13-14,17,26,37H,8-9,12,15-16,18-19H2,1-7H3,(H,34,40)/t26?,33-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate?
tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate has a molecular weight of 621.81 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(19S)-19-ethyl-10-[ethyl(dimethyl)silyl]-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-19-yl]oxy]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 142160501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).