tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

C33H52N6O7S — CID 142615818

IUPACtert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN1CCN(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](C[C@@H](O)C(N)=O)CC5)CC2)CC1
InChIInChI=1S/C33H52N6O7S/c1-33(2,3)46-32(42)35-10-16-43-18-19-44-17-15-38-11-13-39(14-12-38)23-5-7-24(8-6-23)45-30-28-27-22(20-25(40)29(34)41)4-9-26(27)47-31(28)37-21-36-30/h21-25,40H,4-20H2,1-3H3,(H2,34,41)(H,35,42)/t22-,23?,24?,25-/m1/s1
InChIKeyDOPMHEAPJRUWFX-WXPCENJTSA-N
MW676.88 g/mol
LogP2.82
Rot. Bonds15

About tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142615818) has the molecular formula C33H52N6O7S and a molecular weight of 676.88 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
PubChem CID142615818
Molecular FormulaC33H52N6O7S
Molecular Weight676.88 g/mol
Exact Mass676.36
IUPAC Nametert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCN1CCN(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](C[C@@H](O)C(N)=O)CC5)CC2)CC1
InChIInChI=1S/C33H52N6O7S/c1-33(2,3)46-32(42)35-10-16-43-18-19-44-17-15-38-11-13-39(14-12-38)23-5-7-24(8-6-23)45-30-28-27-22(20-25(40)29(34)41)4-9-26(27)47-31(28)37-21-36-30/h21-25,40H,4-20H2,1-3H3,(H2,34,41)(H,35,42)/t22-,23?,24?,25-/m1/s1
InChIKeyDOPMHEAPJRUWFX-WXPCENJTSA-N
XLogP2.82
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 123924775
tert-butyl N-[4-[[3-(3-amino-2-methoxy-3-oxopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]-N-methylcarbamate
CID 77412670
tert-butyl N-[4-[[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-isocyanoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 140616019
3-(12-hexan-3-yloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)-2-hydroxypropanamide
CID 123970883
2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624
tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
CID 123440792
2-[(3R)-12-(4-amino-4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;tert-butyl N-[4-[[(3R)-3-(2-amino-2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;tert-butyl N-[4-[[(3S)-3-(isocyanomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]-1-methylcyclohexyl]carbamate;methane
CID 159371972
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
N-(2-amino-2-oxoethyl)-2-[(3R)-12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide;hydrochloride
CID 86695098
tert-butyl N-methyl-N-[4-[[(3S)-3-(prop-2-ynoxymethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]carbamate
CID 88596923
3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanenitrile
CID 123414399
tert-butyl N-[2-[2-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 176640297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (CID 142615818) is tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCN1CCN(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](C[C@@H](O)C(N)=O)CC5)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is DOPMHEAPJRUWFX-WXPCENJTSA-N. The full InChI is InChI=1S/C33H52N6O7S/c1-33(2,3)46-32(42)35-10-16-43-18-19-44-17-15-38-11-13-39(14-12-38)23-5-7-24(8-6-23)45-30-28-27-22(20-25(40)29(34)41)4-9-26(27)47-31(28)37-21-36-30/h21-25,40H,4-20H2,1-3H3,(H2,34,41)(H,35,42)/t22-,23?,24?,25-/m1/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 676.88 g/mol, XLogP of 2.82, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[4-[4-[[(3R)-3-[(2R)-3-amino-2-hydroxy-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142615818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).