tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate

C31H40N6O5S — CID 175380873

IUPACtert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[C@@H]2Sc3c(N)ccc4c3[C@@H]2[C@@H](N)C(=O)[C@]4(N)c2ccc(OC3CCC3)nc2)C1
InChIInChI=1S/C31H40N6O5S/c1-30(2,3)42-29(40)37-13-5-6-17(15-37)36-28(39)26-23-22-19(10-11-20(32)25(22)43-26)31(34,27(38)24(23)33)16-9-12-21(35-14-16)41-18-7-4-8-18/h9-12,14,17-18,23-24,26H,4-8,13,15,32-34H2,1-3H3,(H,36,39)/t17-,23-,24-,26-,31+/m1/s1
InChIKeyUWWILEQBEMGOTJ-CHZYGNLYSA-N
MW608.77 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 175380873) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID175380873
Molecular FormulaC31H40N6O5S
Molecular Weight608.77 g/mol
Exact Mass608.28
IUPAC Nametert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[C@@H]2Sc3c(N)ccc4c3[C@@H]2[C@@H](N)C(=O)[C@]4(N)c2ccc(OC3CCC3)nc2)C1
InChIInChI=1S/C31H40N6O5S/c1-30(2,3)42-29(40)37-13-5-6-17(15-37)36-28(39)26-23-22-19(10-11-20(32)25(22)43-26)31(34,27(38)24(23)33)16-9-12-21(35-14-16)41-18-7-4-8-18/h9-12,14,17-18,23-24,26H,4-8,13,15,32-34H2,1-3H3,(H,36,39)/t17-,23-,24-,26-,31+/m1/s1
InChIKeyUWWILEQBEMGOTJ-CHZYGNLYSA-N
XLogP2.78
TPSA175.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.77
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 175357529
tert-butyl (3R)-3-[[(5R,7R)-5,7,11-triamino-7-(4-tert-butylsulfonylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidine-1-carboxylate
CID 175357734
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
[(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate
CID 175143188
tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate
CID 175139692
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl (3S)-3-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 96549415
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
CID 175146419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate (CID 175380873) is tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)[C@@H]2Sc3c(N)ccc4c3[C@@H]2[C@@H](N)C(=O)[C@]4(N)c2ccc(OC3CCC3)nc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is UWWILEQBEMGOTJ-CHZYGNLYSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-30(2,3)42-29(40)37-13-5-6-17(15-37)36-28(39)26-23-22-19(10-11-20(32)25(22)43-26)31(34,27(38)24(23)33)16-9-12-21(35-14-16)41-18-7-4-8-18/h9-12,14,17-18,23-24,26H,4-8,13,15,32-34H2,1-3H3,(H,36,39)/t17-,23-,24-,26-,31+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(3R,4R,5R,7R)-5,7,11-triamino-7-(6-cyclobutyloxy-3-pyridinyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175380873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).